S-methyl 3-(3-oxopropyldisulfanyl)propanethioate

C7H12O2S3 — CID 146243398

IUPACS-methyl 3-(3-oxopropyldisulfanyl)propanethioate
SMILESCSC(=O)CCSSCCC=O
InChIInChI=1S/C7H12O2S3/c1-10-7(9)3-6-12-11-5-2-4-8/h4H,2-3,5-6H2,1H3
InChIKeyDLBWFHQNZPBONM-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.24
Rot. Bonds7

About S-methyl 3-(3-oxopropyldisulfanyl)propanethioate

S-methyl 3-(3-oxopropyldisulfanyl)propanethioate (PubChem CID 146243398) has the molecular formula C7H12O2S3 and a molecular weight of 224.37 g/mol. Its IUPAC name is S-methyl 3-(3-oxopropyldisulfanyl)propanethioate.

Molecular Properties

Compound NameS-methyl 3-(3-oxopropyldisulfanyl)propanethioate
PubChem CID146243398
Molecular FormulaC7H12O2S3
Molecular Weight224.37 g/mol
Exact Mass224.00
IUPAC NameS-methyl 3-(3-oxopropyldisulfanyl)propanethioate
SMILESCSC(=O)CCSSCCC=O
InChIInChI=1S/C7H12O2S3/c1-10-7(9)3-6-12-11-5-2-4-8/h4H,2-3,5-6H2,1H3
InChIKeyDLBWFHQNZPBONM-UHFFFAOYSA-N
XLogP2.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-methyl 3-(3-oxopropyldisulfanyl)propanethioate 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 S-methyl 3-(3-oxopropyldisulfanyl)propanethioate?
The IUPAC name of S-methyl 3-(3-oxopropyldisulfanyl)propanethioate (CID 146243398) is S-methyl 3-(3-oxopropyldisulfanyl)propanethioate.
What is the SMILES notation for S-methyl 3-(3-oxopropyldisulfanyl)propanethioate?
The canonical SMILES for S-methyl 3-(3-oxopropyldisulfanyl)propanethioate is CSC(=O)CCSSCCC=O.
What is the InChIKey of S-methyl 3-(3-oxopropyldisulfanyl)propanethioate?
The InChIKey is DLBWFHQNZPBONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S3/c1-10-7(9)3-6-12-11-5-2-4-8/h4H,2-3,5-6H2,1H3.
What are the key properties of S-methyl 3-(3-oxopropyldisulfanyl)propanethioate?
S-methyl 3-(3-oxopropyldisulfanyl)propanethioate has a molecular weight of 224.37 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-(3-oxopropyldisulfanyl)propanethioate is sourced from PubChem (CID 146243398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).