S-(2-methoxypropyl) methanethioate

C5H10O2S — CID 88911488

IUPACS-(2-methoxypropyl) methanethioate
SMILESCOC(C)CSC=O
InChIInChI=1S/C5H10O2S/c1-5(7-2)3-8-4-6/h4-5H,3H2,1-2H3
InChIKeyYVSZLOLWSXZTLI-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.94
Rot. Bonds4

About S-(2-methoxypropyl) methanethioate

S-(2-methoxypropyl) methanethioate (PubChem CID 88911488) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is S-(2-methoxypropyl) methanethioate.

Molecular Properties

Compound NameS-(2-methoxypropyl) methanethioate
PubChem CID88911488
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC NameS-(2-methoxypropyl) methanethioate
SMILESCOC(C)CSC=O
InChIInChI=1S/C5H10O2S/c1-5(7-2)3-8-4-6/h4-5H,3H2,1-2H3
InChIKeyYVSZLOLWSXZTLI-UHFFFAOYSA-N
XLogP0.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(2-methoxypropyl) methanethioate 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-(2-methoxypropyl) methanethioate?
The IUPAC name of S-(2-methoxypropyl) methanethioate (CID 88911488) is S-(2-methoxypropyl) methanethioate.
What is the SMILES notation for S-(2-methoxypropyl) methanethioate?
The canonical SMILES for S-(2-methoxypropyl) methanethioate is COC(C)CSC=O.
What is the InChIKey of S-(2-methoxypropyl) methanethioate?
The InChIKey is YVSZLOLWSXZTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-5(7-2)3-8-4-6/h4-5H,3H2,1-2H3.
What are the key properties of S-(2-methoxypropyl) methanethioate?
S-(2-methoxypropyl) methanethioate has a molecular weight of 134.20 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxypropyl) methanethioate is sourced from PubChem (CID 88911488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).