2-(thiolan-3-yl)prop-2-enoic acid

C7H10O2S — CID 117266846

IUPAC2-(thiolan-3-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCSC1
InChIInChI=1S/C7H10O2S/c1-5(7(8)9)6-2-3-10-4-6/h6H,1-4H2,(H,8,9)
InChIKeySTZDMQCWBBIOOW-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.38
Rot. Bonds2

About 2-(thiolan-3-yl)prop-2-enoic acid

2-(thiolan-3-yl)prop-2-enoic acid (PubChem CID 117266846) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 2-(thiolan-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(thiolan-3-yl)prop-2-enoic acid
PubChem CID117266846
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name2-(thiolan-3-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCSC1
InChIInChI=1S/C7H10O2S/c1-5(7(8)9)6-2-3-10-4-6/h6H,1-4H2,(H,8,9)
InChIKeySTZDMQCWBBIOOW-UHFFFAOYSA-N
XLogP1.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(thiolan-3-yl)prop-2-enoic 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-(thiolan-3-yl)prop-2-enoic acid?
The IUPAC name of 2-(thiolan-3-yl)prop-2-enoic acid (CID 117266846) is 2-(thiolan-3-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(thiolan-3-yl)prop-2-enoic acid?
The canonical SMILES for 2-(thiolan-3-yl)prop-2-enoic acid is C=C(C(=O)O)C1CCSC1.
What is the InChIKey of 2-(thiolan-3-yl)prop-2-enoic acid?
The InChIKey is STZDMQCWBBIOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-5(7(8)9)6-2-3-10-4-6/h6H,1-4H2,(H,8,9).
What are the key properties of 2-(thiolan-3-yl)prop-2-enoic acid?
2-(thiolan-3-yl)prop-2-enoic acid has a molecular weight of 158.22 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-3-yl)prop-2-enoic acid is sourced from PubChem (CID 117266846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).