2-(1,2,8,8a,9,9a-hexahydroanthracen-1-ylmethylsulfanyl)acetic acid

C17H20O2S — CID 88940337

IUPAC2-(1,2,8,8a,9,9a-hexahydroanthracen-1-ylmethylsulfanyl)acetic acid
SMILESO=C(O)CSCC1CC=CC2=CC3=CC=CCC3CC21
InChIInChI=1S/C17H20O2S/c18-17(19)11-20-10-15-7-3-6-14-8-12-4-1-2-5-13(12)9-16(14)15/h1-4,6,8,13,15-16H,5,7,9-11H2,(H,18,19)
InChIKeyQNBGPJQDNXEYJJ-UHFFFAOYSA-N
MW288.41 g/mol
LogP3.83
Rot. Bonds4

About 2-(1,2,8,8a,9,9a-hexahydroanthracen-1-ylmethylsulfanyl)acetic acid

2-(1,2,8,8a,9,9a-hexahydroanthracen-1-ylmethylsulfanyl)acetic acid (PubChem CID 88940337) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-(1,2,8,8a,9,9a-hexahydroanthracen-1-ylmethylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(1,2,8,8a,9,9a-hexahydroanthracen-1-ylmethylsulfanyl)acetic acid
PubChem CID88940337
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name2-(1,2,8,8a,9,9a-hexahydroanthracen-1-ylmethylsulfanyl)acetic acid
SMILESO=C(O)CSCC1CC=CC2=CC3=CC=CCC3CC21
InChIInChI=1S/C17H20O2S/c18-17(19)11-20-10-15-7-3-6-14-8-12-4-1-2-5-13(12)9-16(14)15/h1-4,6,8,13,15-16H,5,7,9-11H2,(H,18,19)
InChIKeyQNBGPJQDNXEYJJ-UHFFFAOYSA-N
XLogP3.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(1,2,8,8a,9,9a-hexahydroanthracen-1-ylmethylsulfanyl)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-(1,2,8,8a,9,9a-hexahydroanthracen-1-ylmethylsulfanyl)acetic acid?
The IUPAC name of 2-(1,2,8,8a,9,9a-hexahydroanthracen-1-ylmethylsulfanyl)acetic acid (CID 88940337) is 2-(1,2,8,8a,9,9a-hexahydroanthracen-1-ylmethylsulfanyl)acetic acid.
What is the SMILES notation for 2-(1,2,8,8a,9,9a-hexahydroanthracen-1-ylmethylsulfanyl)acetic acid?
The canonical SMILES for 2-(1,2,8,8a,9,9a-hexahydroanthracen-1-ylmethylsulfanyl)acetic acid is O=C(O)CSCC1CC=CC2=CC3=CC=CCC3CC21.
What is the InChIKey of 2-(1,2,8,8a,9,9a-hexahydroanthracen-1-ylmethylsulfanyl)acetic acid?
The InChIKey is QNBGPJQDNXEYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S/c18-17(19)11-20-10-15-7-3-6-14-8-12-4-1-2-5-13(12)9-16(14)15/h1-4,6,8,13,15-16H,5,7,9-11H2,(H,18,19).
What are the key properties of 2-(1,2,8,8a,9,9a-hexahydroanthracen-1-ylmethylsulfanyl)acetic acid?
2-(1,2,8,8a,9,9a-hexahydroanthracen-1-ylmethylsulfanyl)acetic acid has a molecular weight of 288.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,8,8a,9,9a-hexahydroanthracen-1-ylmethylsulfanyl)acetic acid is sourced from PubChem (CID 88940337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).