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2627-27-2 | Benzene, (3-isothiocyanatopropyl)-
CAS No: 2627-27-2 Catalog No: AG002SJL MDL No:MFCD00041134
Product Description
Catalog Number:
AG002SJL
Chemical Name:
Benzene, (3-isothiocyanatopropyl)-
CAS Number:
2627-27-2
Molecular Formula:
C10H11NS
Molecular Weight:
177.2660
MDL Number:
MFCD00041134
IUPAC Name:
3-isothiocyanatopropylbenzene
InChI:
InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChI Key:
GRUOGLPIAPZLHJ-UHFFFAOYSA-N
SMILES:
S=C=NCCCc1ccccc1
EC Number:
220-094-9
UNII:
1S20IA5GGO
Properties
Complexity:
155
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.061g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
177.265g/mol
Monoisotopic Mass:
177.061g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
Literature
| Title | Journal |
|---|---|
| Selective depletion of mutant p53 by cancer chemopreventive isothiocyanates and their structure-activity relationships. | Journal of medicinal chemistry 20110210 |
| Effects of eleven isothiocyanates on P450 2A6- and 2A13-catalyzed coumarin 7-hydroxylation. | Chemical research in toxicology 20070901 |
| Inhibition of lung tumorigenesis in A/J mice by N-acetyl-S-(N-2-phenethylthiocarbamoyl)-L-cysteine and myo-inositol, individually and in combination. | Carcinogenesis 20020901 |
| Investigation of the enhancement of N-nitrosomethylbenzylamine-induced esophageal tumorigenesis by 6-phenylhexyl isothiocyanate. | Cancer letters 20010110 |
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