2-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid

C8H8O2S2 — CID 21268829

IUPAC2-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid
SMILESC=C(CSc1cccs1)C(=O)O
InChIInChI=1S/C8H8O2S2/c1-6(8(9)10)5-12-7-3-2-4-11-7/h2-4H,1,5H2,(H,9,10)
InChIKeyWJDRFJYNRSCJJF-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.48
Rot. Bonds4

About 2-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid

2-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid (PubChem CID 21268829) has the molecular formula C8H8O2S2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid
PubChem CID21268829
Molecular FormulaC8H8O2S2
Molecular Weight200.28 g/mol
Exact Mass200.00
IUPAC Name2-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid
SMILESC=C(CSc1cccs1)C(=O)O
InChIInChI=1S/C8H8O2S2/c1-6(8(9)10)5-12-7-3-2-4-11-7/h2-4H,1,5H2,(H,9,10)
InChIKeyWJDRFJYNRSCJJF-UHFFFAOYSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(thiophen-2-ylsulfanylmethyl)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-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid?
The IUPAC name of 2-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid (CID 21268829) is 2-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid is C=C(CSc1cccs1)C(=O)O.
What is the InChIKey of 2-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid?
The InChIKey is WJDRFJYNRSCJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S2/c1-6(8(9)10)5-12-7-3-2-4-11-7/h2-4H,1,5H2,(H,9,10).
What are the key properties of 2-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid?
2-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid has a molecular weight of 200.28 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylsulfanylmethyl)prop-2-enoic acid is sourced from PubChem (CID 21268829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).