4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile

C15H10BrNOS — CID 2341546

IUPAC4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CSc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H10BrNOS/c16-13-5-7-14(8-6-13)19-10-15(18)12-3-1-11(9-17)2-4-12/h1-8H,10H2
InChIKeyWKXOVTWMKUSALI-UHFFFAOYSA-N
MW332.22 g/mol
LogP4.30
Rot. Bonds4

About 4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile

4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile (PubChem CID 2341546) has the molecular formula C15H10BrNOS and a molecular weight of 332.22 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile
PubChem CID2341546
Molecular FormulaC15H10BrNOS
Molecular Weight332.22 g/mol
Exact Mass330.97
IUPAC Name4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CSc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H10BrNOS/c16-13-5-7-14(8-6-13)19-10-15(18)12-3-1-11(9-17)2-4-12/h1-8H,10H2
InChIKeyWKXOVTWMKUSALI-UHFFFAOYSA-N
XLogP4.30
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-fluorophenyl)sulfanylacetyl]benzonitrile
CID 43225044
(4-cyanophenyl) 2-(4-bromophenyl)sulfanylacetate
CID 7741385
2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone
CID 60624851
2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone
CID 66054282
(2S)-2-(4-bromophenyl)-2-(4-cyanophenyl)sulfanylacetamide
CID 95333171
1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 91880273
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
CID 19712984
4-[2-(1,3-thiazol-2-ylsulfanyl)acetyl]benzonitrile
CID 61218934
4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile
CID 43225040
1-(4-bromophenyl)-2-(3-methylphenyl)sulfanylethanone
CID 63406773
4-[2-(2-methoxyphenyl)sulfanylacetyl]benzonitrile
CID 61290551

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile?
The IUPAC name of 4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile (CID 2341546) is 4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile?
The canonical SMILES for 4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile is N#Cc1ccc(C(=O)CSc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile?
The InChIKey is WKXOVTWMKUSALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNOS/c16-13-5-7-14(8-6-13)19-10-15(18)12-3-1-11(9-17)2-4-12/h1-8H,10H2.
What are the key properties of 4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile?
4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile has a molecular weight of 332.22 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile is sourced from PubChem (CID 2341546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).