propan-2-yl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate

C9H12O4S3 — CID 14230907

IUPACpropan-2-yl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate
SMILESCC(C)OC(=O)C(=C1SC=CS1)S(C)(=O)=O
InChIInChI=1S/C9H12O4S3/c1-6(2)13-8(10)7(16(3,11)12)9-14-4-5-15-9/h4-6H,1-3H3
InChIKeyQYLJMAXUAZXFND-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.10
Rot. Bonds3

About propan-2-yl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate

propan-2-yl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate (PubChem CID 14230907) has the molecular formula C9H12O4S3 and a molecular weight of 280.39 g/mol. Its IUPAC name is propan-2-yl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate
PubChem CID14230907
Molecular FormulaC9H12O4S3
Molecular Weight280.39 g/mol
Exact Mass279.99
IUPAC Namepropan-2-yl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate
SMILESCC(C)OC(=O)C(=C1SC=CS1)S(C)(=O)=O
InChIInChI=1S/C9H12O4S3/c1-6(2)13-8(10)7(16(3,11)12)9-14-4-5-15-9/h4-6H,1-3H3
InChIKeyQYLJMAXUAZXFND-UHFFFAOYSA-N
XLogP2.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate 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 propan-2-yl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
The IUPAC name of propan-2-yl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate (CID 14230907) is propan-2-yl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate.
What is the SMILES notation for propan-2-yl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
The canonical SMILES for propan-2-yl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate is CC(C)OC(=O)C(=C1SC=CS1)S(C)(=O)=O.
What is the InChIKey of propan-2-yl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
The InChIKey is QYLJMAXUAZXFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S3/c1-6(2)13-8(10)7(16(3,11)12)9-14-4-5-15-9/h4-6H,1-3H3.
What are the key properties of propan-2-yl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate?
propan-2-yl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate has a molecular weight of 280.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(1,3-dithiol-2-ylidene)-2-methylsulfonylacetate is sourced from PubChem (CID 14230907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).