2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid

C14H12O5S — CID 90231632

IUPAC2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid
SMILESO=C(O)CSc1cc(CC(=O)O)c2ccccc2c1O
InChIInChI=1S/C14H12O5S/c15-12(16)6-8-5-11(20-7-13(17)18)14(19)10-4-2-1-3-9(8)10/h1-5,19H,6-7H2,(H,15,16)(H,17,18)
InChIKeyYBSCTPMYOPFMKT-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.35
Rot. Bonds5

About 2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid

2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid (PubChem CID 90231632) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid
PubChem CID90231632
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Name2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid
SMILESO=C(O)CSc1cc(CC(=O)O)c2ccccc2c1O
InChIInChI=1S/C14H12O5S/c15-12(16)6-8-5-11(20-7-13(17)18)14(19)10-4-2-1-3-9(8)10/h1-5,19H,6-7H2,(H,15,16)(H,17,18)
InChIKeyYBSCTPMYOPFMKT-UHFFFAOYSA-N
XLogP2.35
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid (CID 90231632) is 2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid is O=C(O)CSc1cc(CC(=O)O)c2ccccc2c1O.
What is the InChIKey of 2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid?
The InChIKey is YBSCTPMYOPFMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S/c15-12(16)6-8-5-11(20-7-13(17)18)14(19)10-4-2-1-3-9(8)10/h1-5,19H,6-7H2,(H,15,16)(H,17,18).
What are the key properties of 2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid?
2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid has a molecular weight of 292.31 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethylsulfanyl)-4-hydroxynaphthalen-1-yl]acetic acid is sourced from PubChem (CID 90231632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).