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505-79-3 | 3-(Methylthio)propyl isothiocyanate
CAS No: 505-79-3 Catalog No: AG003I9F MDL No:MFCD00209521
Product Description
Catalog Number:
AG003I9F
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
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
Literature
| Title | Journal |
|---|---|
| Transcript and protein profiling identify candidate gene sets of potential adaptive significance in New Zealand Pachycladon. | BMC evolutionary biology 20100101 |
| Chemical Investigation of Some Capparis Species Growing in Egypt and their Antioxidant Activity. | Evidence-based complementary and alternative medicine : eCAM 20070901 |
| Induction of phase II detoxification enzymes in rats by plant-derived isothiocyanates: comparison of allyl isothiocyanate with sulforaphane and related compounds. | Journal of agricultural and food chemistry 20040407 |
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