2-(thian-3-yl)acetic acid

C7H12O2S — CID 82415531

IUPAC2-(thian-3-yl)acetic acid
SMILESO=C(O)CC1CCCSC1
InChIInChI=1S/C7H12O2S/c8-7(9)4-6-2-1-3-10-5-6/h6H,1-5H2,(H,8,9)
InChIKeyAQLJZLIQLBJTBE-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.60
Rot. Bonds2

About 2-(thian-3-yl)acetic acid

2-(thian-3-yl)acetic acid (PubChem CID 82415531) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 2-(thian-3-yl)acetic acid.

Molecular Properties

Compound Name2-(thian-3-yl)acetic acid
PubChem CID82415531
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name2-(thian-3-yl)acetic acid
SMILESO=C(O)CC1CCCSC1
InChIInChI=1S/C7H12O2S/c8-7(9)4-6-2-1-3-10-5-6/h6H,1-5H2,(H,8,9)
InChIKeyAQLJZLIQLBJTBE-UHFFFAOYSA-N
XLogP1.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(thian-3-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-(thian-3-yl)acetic acid?
The IUPAC name of 2-(thian-3-yl)acetic acid (CID 82415531) is 2-(thian-3-yl)acetic acid.
What is the SMILES notation for 2-(thian-3-yl)acetic acid?
The canonical SMILES for 2-(thian-3-yl)acetic acid is O=C(O)CC1CCCSC1.
What is the InChIKey of 2-(thian-3-yl)acetic acid?
The InChIKey is AQLJZLIQLBJTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c8-7(9)4-6-2-1-3-10-5-6/h6H,1-5H2,(H,8,9).
What are the key properties of 2-(thian-3-yl)acetic acid?
2-(thian-3-yl)acetic acid has a molecular weight of 160.24 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-3-yl)acetic acid is sourced from PubChem (CID 82415531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).