3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid

C15H8N2O2S — CID 91878249

IUPAC3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
SMILESN#Cc1ccc(Sc2ccc(C(=O)O)cc2C#N)cc1
InChIInChI=1S/C15H8N2O2S/c16-8-10-1-4-13(5-2-10)20-14-6-3-11(15(18)19)7-12(14)9-17/h1-7H,(H,18,19)
InChIKeyUWLWKTHNZVPSNS-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.28
Rot. Bonds3

About 3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid

3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid (PubChem CID 91878249) has the molecular formula C15H8N2O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
PubChem CID91878249
Molecular FormulaC15H8N2O2S
Molecular Weight280.31 g/mol
Exact Mass280.03
IUPAC Name3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
SMILESN#Cc1ccc(Sc2ccc(C(=O)O)cc2C#N)cc1
InChIInChI=1S/C15H8N2O2S/c16-8-10-1-4-13(5-2-10)20-14-6-3-11(15(18)19)7-12(14)9-17/h1-7H,(H,18,19)
InChIKeyUWLWKTHNZVPSNS-UHFFFAOYSA-N
XLogP3.28
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid
CID 91877878
4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid
CID 91879996
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402
4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
CID 91878665
2-(4-cyanophenyl)sulfanyl-5-iodobenzoic acid
CID 91877821
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878310
4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878266
4-(4-cyanophenyl)sulfanylphthalic acid
CID 91878236
4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878360
methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate
CID 91879425
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
CID 91878451
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid?
The IUPAC name of 3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid (CID 91878249) is 3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid is N#Cc1ccc(Sc2ccc(C(=O)O)cc2C#N)cc1.
What is the InChIKey of 3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid?
The InChIKey is UWLWKTHNZVPSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O2S/c16-8-10-1-4-13(5-2-10)20-14-6-3-11(15(18)19)7-12(14)9-17/h1-7H,(H,18,19).
What are the key properties of 3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid?
3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid has a molecular weight of 280.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91878249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).