2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid

C15H11NO3S — CID 91879606

IUPAC2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid
SMILESN#Cc1ccc(Sc2ccc(O)cc2)c(CC(=O)O)c1
InChIInChI=1S/C15H11NO3S/c16-9-10-1-6-14(11(7-10)8-15(18)19)20-13-4-2-12(17)3-5-13/h1-7,17H,8H2,(H,18,19)
InChIKeyYXVZOKCSCHPBFY-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.04
Rot. Bonds4

About 2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid

2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid (PubChem CID 91879606) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid
PubChem CID91879606
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid
SMILESN#Cc1ccc(Sc2ccc(O)cc2)c(CC(=O)O)c1
InChIInChI=1S/C15H11NO3S/c16-9-10-1-6-14(11(7-10)8-15(18)19)20-13-4-2-12(17)3-5-13/h1-7,17H,8H2,(H,18,19)
InChIKeyYXVZOKCSCHPBFY-UHFFFAOYSA-N
XLogP3.04
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid
CID 91878314
2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid
CID 91879688
2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid
CID 91878399
2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878415
4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile
CID 91877251
4-(4-hydroxy-2-methylphenyl)sulfanylbenzonitrile
CID 91879591
2-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]acetic acid
CID 12957639
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402
2-(2-bromo-5-cyanophenyl)acetic acid
CID 91882194
3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
CID 91878249
4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
CID 91878665
2-[4-(4-hydroxy-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879777

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid (CID 91879606) is 2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid is N#Cc1ccc(Sc2ccc(O)cc2)c(CC(=O)O)c1.
What is the InChIKey of 2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid?
The InChIKey is YXVZOKCSCHPBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c16-9-10-1-6-14(11(7-10)8-15(18)19)20-13-4-2-12(17)3-5-13/h1-7,17H,8H2,(H,18,19).
What are the key properties of 2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid?
2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid has a molecular weight of 285.32 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91879606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).