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505-79-3,MFCD00209521
Catalog No.:AA003I6N
505-79-3 | 3-(Methylthio)propyl isothiocyanate
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5g
>97.0%(GC)
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Technical Information
Catalog Number:
AA003I6N
Chemical Name:
3-(Methylthio)propyl isothiocyanate
CAS Number:
505-79-3
Molecular Formula:
C5H9NS2
Molecular Weight:
147.2617
MDL Number:
MFCD00209521
IUPAC Name:
1-isothiocyanato-3-methylsulfanylpropane
InChI:
InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
InChI Key:
LDKSCZJUIURGMW-UHFFFAOYSA-N
SMILES:
CSCCCN=C=S
EC Number:
208-020-3
UNII:
YTT13BN94Z
FEMA Number:
3312
Properties
Computed Properties
 
Complexity:
86.4  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
147.018g/mol
Formal Charge:
0
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
147.254g/mol
Monoisotopic Mass:
147.018g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
69.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6  

Synonyms
 
iberverin 
3-(Methylthio)propyl isothiocyanate 
1-Isothiocyanato-3-(methylthio)propane 
FEMA No. 3312 
3-(methylthio)propylisothiocyanate 
EINECS 208-020-3 
MFCD00209521 
YTT13BN94Z 
1-Isothiocyanato-3-(methylsulfanyl)propane 
CHEMBL3186484 
1-isothiocyanato-3-methylsulfanylpropane 
1-isothiocyanato-3-methylsulfanyl-propane 
505-79-3 
Propane,1-isothiocyanato-3-(methylthio)- 
radish isothiocyanate 
ACMC-209knx 
AC1L1WY7 
DSSTox_CID_27132 
DSSTox_RID_82139 
DSSTox_GSID_47132 
SCHEMBL668271 
3-methylthiopropanisothiocyanate 
DTXSID3047132 
3-Methylthiopropyl isothiocyanate 
CTK4J2815 
FEMA 3312 
LDKSCZJUIURGMW-UHFFFAOYSA-N 
3-Methyl thiopropyl isothiocyanate 
ZINC1850039 
Tox21_302609 
3-(methylthio) propyl isothiocyanate 
ANW-31051 
BDBM50104731 
SBB066566 
Iberverin 
AKOS000120740 
3-(Methylmercapto)propyl isothiocyanate 
LS-2964 
VZ35159 
(3-isothiocyanatopropyl)(methyl)sulfane 
TRA-0184764 
1-Isothiocyanato-3-(methylthio)-Propane 
NCGC00256650-01 
AN-45414 
BP-12929 
Ibervirin 
CAS-505-79-3 
CJ-30437 
U302 
TC-119796 
FT-0616194 
M2027 
1-Isothiocyanato-3-(methylsulfanyl)propane # 
Isothiocyanic Acid 3-(Methylthio)propyl Ester 
3-(Methylthio)propyl isothiocyanate, >=98%, FG 
A828183 
PROPANE, 1-ISOTHIOCYANATO-3-(METHYLTHIO)- 
I09-1142 
W-105949 
3-Methylthiopropyl 
1,4-Diazacycloheptane 
Perhydro-1,4-diazepine 
Hexahydro-1,4-diazepine 
C5H9NS2 
3- PROPYLISOTHIOCYANATE 
C5-H9-N-S2 
CID62351 
UNII-YTT13BN94Z 
3-(Methylthio)propyl isothiocyanate, 98% - 25G 25g 
3-Methylmercaptopropyl isothiocyanate 
Isothiocyanic acid, 3-(methylthio)propyl ester 
Literature

Title: Transcript and protein profiling identify candidate gene sets of potential adaptive significance in New Zealand Pachycladon.

Journal: BMC evolutionary biology 20100101

Title: Chemical Investigation of Some Capparis Species Growing in Egypt and their Antioxidant Activity.

Journal: Evidence-based complementary and alternative medicine : eCAM 20070901

Title: Induction of phase II detoxification enzymes in rats by plant-derived isothiocyanates: comparison of allyl isothiocyanate with sulforaphane and related compounds.

Journal: Journal of agricultural and food chemistry 20040407

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