2-methylidene-3-sulfanylidene-4-(thiiran-2-yl)butanoic acid

C7H8O2S2 — CID 87547191

IUPAC2-methylidene-3-sulfanylidene-4-(thiiran-2-yl)butanoic acid
SMILESC=C(C(=O)O)C(=S)CC1CS1
InChIInChI=1S/C7H8O2S2/c1-4(7(8)9)6(10)2-5-3-11-5/h5H,1-3H2,(H,8,9)
InChIKeyJDAWQADKIZFQEK-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.50
Rot. Bonds4

About 2-methylidene-3-sulfanylidene-4-(thiiran-2-yl)butanoic acid

2-methylidene-3-sulfanylidene-4-(thiiran-2-yl)butanoic acid (PubChem CID 87547191) has the molecular formula C7H8O2S2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-methylidene-3-sulfanylidene-4-(thiiran-2-yl)butanoic acid.

Molecular Properties

Compound Name2-methylidene-3-sulfanylidene-4-(thiiran-2-yl)butanoic acid
PubChem CID87547191
Molecular FormulaC7H8O2S2
Molecular Weight188.27 g/mol
Exact Mass188.00
IUPAC Name2-methylidene-3-sulfanylidene-4-(thiiran-2-yl)butanoic acid
SMILESC=C(C(=O)O)C(=S)CC1CS1
InChIInChI=1S/C7H8O2S2/c1-4(7(8)9)6(10)2-5-3-11-5/h5H,1-3H2,(H,8,9)
InChIKeyJDAWQADKIZFQEK-UHFFFAOYSA-N
XLogP1.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-methylidene-3-sulfanylidene-4-(thiiran-2-yl)butanoic 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-methylidene-3-sulfanylidene-4-(thiiran-2-yl)butanoic acid?
The IUPAC name of 2-methylidene-3-sulfanylidene-4-(thiiran-2-yl)butanoic acid (CID 87547191) is 2-methylidene-3-sulfanylidene-4-(thiiran-2-yl)butanoic acid.
What is the SMILES notation for 2-methylidene-3-sulfanylidene-4-(thiiran-2-yl)butanoic acid?
The canonical SMILES for 2-methylidene-3-sulfanylidene-4-(thiiran-2-yl)butanoic acid is C=C(C(=O)O)C(=S)CC1CS1.
What is the InChIKey of 2-methylidene-3-sulfanylidene-4-(thiiran-2-yl)butanoic acid?
The InChIKey is JDAWQADKIZFQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S2/c1-4(7(8)9)6(10)2-5-3-11-5/h5H,1-3H2,(H,8,9).
What are the key properties of 2-methylidene-3-sulfanylidene-4-(thiiran-2-yl)butanoic acid?
2-methylidene-3-sulfanylidene-4-(thiiran-2-yl)butanoic acid has a molecular weight of 188.27 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-sulfanylidene-4-(thiiran-2-yl)butanoic acid is sourced from PubChem (CID 87547191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).