4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid

C14H10N2O2S — CID 91879996

IUPAC4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid
SMILESN#Cc1cc(N)ccc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H10N2O2S/c15-8-10-7-11(16)3-6-13(10)19-12-4-1-9(2-5-12)14(17)18/h1-7H,16H2,(H,17,18)
InChIKeyIXRXTMMHRUVRRO-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.99
Rot. Bonds3

About 4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid

4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid (PubChem CID 91879996) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid
PubChem CID91879996
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid
SMILESN#Cc1cc(N)ccc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H10N2O2S/c15-8-10-7-11(16)3-6-13(10)19-12-4-1-9(2-5-12)14(17)18/h1-7H,16H2,(H,17,18)
InChIKeyIXRXTMMHRUVRRO-UHFFFAOYSA-N
XLogP2.99
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid
CID 91877878
3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
CID 91878249
5-amino-2-(4-methylphenyl)sulfanylbenzonitrile
CID 2767428
4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
CID 91878665
5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile
CID 2769212
3-amino-4-(4-aminophenyl)sulfanylbenzoic acid
CID 91880002
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878310
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid
CID 91879999
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402
5-amino-2-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 61295840
4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid
CID 91880001
5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile
CID 62648115

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid?
The IUPAC name of 4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid (CID 91879996) is 4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid is N#Cc1cc(N)ccc1Sc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid?
The InChIKey is IXRXTMMHRUVRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c15-8-10-7-11(16)3-6-13(10)19-12-4-1-9(2-5-12)14(17)18/h1-7H,16H2,(H,17,18).
What are the key properties of 4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid?
4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid has a molecular weight of 270.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91879996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).