1-methylsulfanylprop-2-enyl acetate

C6H10O2S — CID 88698463

IUPAC1-methylsulfanylprop-2-enyl acetate
SMILESC=CC(OC(C)=O)SC
InChIInChI=1S/C6H10O2S/c1-4-6(9-3)8-5(2)7/h4,6H,1H2,2-3H3
InChIKeyJAMAQWVCQOOJAM-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.42
Rot. Bonds3

About 1-methylsulfanylprop-2-enyl acetate

1-methylsulfanylprop-2-enyl acetate (PubChem CID 88698463) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 1-methylsulfanylprop-2-enyl acetate.

Molecular Properties

Compound Name1-methylsulfanylprop-2-enyl acetate
PubChem CID88698463
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name1-methylsulfanylprop-2-enyl acetate
SMILESC=CC(OC(C)=O)SC
InChIInChI=1S/C6H10O2S/c1-4-6(9-3)8-5(2)7/h4,6H,1H2,2-3H3
InChIKeyJAMAQWVCQOOJAM-UHFFFAOYSA-N
XLogP1.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-methylsulfanylprop-2-enyl acetate 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 1-methylsulfanylprop-2-enyl acetate?
The IUPAC name of 1-methylsulfanylprop-2-enyl acetate (CID 88698463) is 1-methylsulfanylprop-2-enyl acetate.
What is the SMILES notation for 1-methylsulfanylprop-2-enyl acetate?
The canonical SMILES for 1-methylsulfanylprop-2-enyl acetate is C=CC(OC(C)=O)SC.
What is the InChIKey of 1-methylsulfanylprop-2-enyl acetate?
The InChIKey is JAMAQWVCQOOJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-4-6(9-3)8-5(2)7/h4,6H,1H2,2-3H3.
What are the key properties of 1-methylsulfanylprop-2-enyl acetate?
1-methylsulfanylprop-2-enyl acetate has a molecular weight of 146.21 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylprop-2-enyl acetate is sourced from PubChem (CID 88698463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).