2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid

C14H13NO3S — CID 91879688

IUPAC2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid
SMILESNc1ccc(Sc2ccc(O)cc2CC(=O)O)cc1
InChIInChI=1S/C14H13NO3S/c15-10-1-4-12(5-2-10)19-13-6-3-11(16)7-9(13)8-14(17)18/h1-7,16H,8,15H2,(H,17,18)
InChIKeyMXKPJXGBMYFNFR-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.75
Rot. Bonds4

About 2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid

2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid (PubChem CID 91879688) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid
PubChem CID91879688
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid
SMILESNc1ccc(Sc2ccc(O)cc2CC(=O)O)cc1
InChIInChI=1S/C14H13NO3S/c15-10-1-4-12(5-2-10)19-13-6-3-11(16)7-9(13)8-14(17)18/h1-7,16H,8,15H2,(H,17,18)
InChIKeyMXKPJXGBMYFNFR-UHFFFAOYSA-N
XLogP2.75
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid
CID 91880001
2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid
CID 91878314
2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91880029
2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid
CID 91879606
2-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]acetic acid
CID 12957639
4-(4-aminophenyl)sulfanylphenol
CID 22026416
2-[4-(4-hydroxy-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879777
3-amino-4-(4-hydroxyphenyl)sulfanylphenol
CID 67040301
3-amino-4-(4-aminophenyl)sulfanylbenzoic acid
CID 91880002
2-(5-methyl-2-phenylsulfanylphenyl)acetic acid
CID 12539105
4-(4-amino-2-fluorophenyl)sulfanylphenol
CID 91879702
4-(4-amino-2-chlorophenyl)sulfanylphenol
CID 91879703

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid (CID 91879688) is 2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid is Nc1ccc(Sc2ccc(O)cc2CC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid?
The InChIKey is MXKPJXGBMYFNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c15-10-1-4-12(5-2-10)19-13-6-3-11(16)7-9(13)8-14(17)18/h1-7,16H,8,15H2,(H,17,18).
What are the key properties of 2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid?
2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid has a molecular weight of 275.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid is sourced from PubChem (CID 91879688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).