4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile

C15H12BrNS — CID 91877251

IUPAC4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile
SMILESCCc1cc(C#N)ccc1Sc1ccc(Br)cc1
InChIInChI=1S/C15H12BrNS/c1-2-12-9-11(10-17)3-8-15(12)18-14-6-4-13(16)5-7-14/h3-9H,2H2,1H3
InChIKeyZYYAGMNREAIBOQ-UHFFFAOYSA-N
MW318.24 g/mol
LogP5.03
Rot. Bonds3

About 4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile

4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile (PubChem CID 91877251) has the molecular formula C15H12BrNS and a molecular weight of 318.24 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile
PubChem CID91877251
Molecular FormulaC15H12BrNS
Molecular Weight318.24 g/mol
Exact Mass316.99
IUPAC Name4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile
SMILESCCc1cc(C#N)ccc1Sc1ccc(Br)cc1
InChIInChI=1S/C15H12BrNS/c1-2-12-9-11(10-17)3-8-15(12)18-14-6-4-13(16)5-7-14/h3-9H,2H2,1H3
InChIKeyZYYAGMNREAIBOQ-UHFFFAOYSA-N
XLogP5.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.24
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromophenyl)-3-ethylbenzonitrile
CID 145051253
2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid
CID 91879606
2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid
CID 91878314
ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate
CID 91877262
1-bromo-4-(2-ethylphenyl)sulfanylbenzene;ethane
CID 143619188
4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene
CID 91877189
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402
4-(difluoromethyl)-3-ethylbenzonitrile
CID 171631043
2-(4-bromophenyl)sulfanyl-5-hydroxybenzonitrile
CID 91877633
4-bromo-1-(4-ethylphenyl)sulfanyl-2-fluorobenzene
CID 91877705
4-[5-(4-bromophenyl)penta-1,4-diynyl]benzonitrile
CID 122449091
ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate
CID 91878316

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile (CID 91877251) is 4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile is CCc1cc(C#N)ccc1Sc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile?
The InChIKey is ZYYAGMNREAIBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNS/c1-2-12-9-11(10-17)3-8-15(12)18-14-6-4-13(16)5-7-14/h3-9H,2H2,1H3.
What are the key properties of 4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile?
4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile has a molecular weight of 318.24 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile is sourced from PubChem (CID 91877251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).