2-anthracen-9-ylsulfanylacetic acid

C16H12O2S — CID 781522

IUPAC2-anthracen-9-ylsulfanylacetic acid
SMILESO=C(O)CSc1c2ccccc2cc2ccccc12
InChIInChI=1S/C16H12O2S/c17-15(18)10-19-16-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)16/h1-9H,10H2,(H,17,18)
InChIKeyHJDCPALGGGFNOO-UHFFFAOYSA-N
MW268.34 g/mol
LogP4.17
Rot. Bonds3

About 2-anthracen-9-ylsulfanylacetic acid

2-anthracen-9-ylsulfanylacetic acid (PubChem CID 781522) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-anthracen-9-ylsulfanylacetic acid.

Molecular Properties

Compound Name2-anthracen-9-ylsulfanylacetic acid
PubChem CID781522
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name2-anthracen-9-ylsulfanylacetic acid
SMILESO=C(O)CSc1c2ccccc2cc2ccccc12
InChIInChI=1S/C16H12O2S/c17-15(18)10-19-16-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)16/h1-9H,10H2,(H,17,18)
InChIKeyHJDCPALGGGFNOO-UHFFFAOYSA-N
XLogP4.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-anthracen-9-ylsulfanylacetic 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-anthracen-9-ylsulfanylacetic acid?
The IUPAC name of 2-anthracen-9-ylsulfanylacetic acid (CID 781522) is 2-anthracen-9-ylsulfanylacetic acid.
What is the SMILES notation for 2-anthracen-9-ylsulfanylacetic acid?
The canonical SMILES for 2-anthracen-9-ylsulfanylacetic acid is O=C(O)CSc1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-anthracen-9-ylsulfanylacetic acid?
The InChIKey is HJDCPALGGGFNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2S/c17-15(18)10-19-16-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)16/h1-9H,10H2,(H,17,18).
What are the key properties of 2-anthracen-9-ylsulfanylacetic acid?
2-anthracen-9-ylsulfanylacetic acid has a molecular weight of 268.34 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-9-ylsulfanylacetic acid is sourced from PubChem (CID 781522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).