3-methylsulfanylprop-1-enyl propanoate

C7H12O2S — CID 54472009

IUPAC3-methylsulfanylprop-1-enyl propanoate
SMILESCCC(=O)OC=CCSC
InChIInChI=1S/C7H12O2S/c1-3-7(8)9-5-4-6-10-2/h4-5H,3,6H2,1-2H3
InChIKeyXIZVUZLHSPDNBP-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.82
Rot. Bonds4

About 3-methylsulfanylprop-1-enyl propanoate

3-methylsulfanylprop-1-enyl propanoate (PubChem CID 54472009) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 3-methylsulfanylprop-1-enyl propanoate.

Molecular Properties

Compound Name3-methylsulfanylprop-1-enyl propanoate
PubChem CID54472009
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name3-methylsulfanylprop-1-enyl propanoate
SMILESCCC(=O)OC=CCSC
InChIInChI=1S/C7H12O2S/c1-3-7(8)9-5-4-6-10-2/h4-5H,3,6H2,1-2H3
InChIKeyXIZVUZLHSPDNBP-UHFFFAOYSA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylprop-1-enyl propanoate?
The IUPAC name of 3-methylsulfanylprop-1-enyl propanoate (CID 54472009) is 3-methylsulfanylprop-1-enyl propanoate.
What is the SMILES notation for 3-methylsulfanylprop-1-enyl propanoate?
The canonical SMILES for 3-methylsulfanylprop-1-enyl propanoate is CCC(=O)OC=CCSC.
What is the InChIKey of 3-methylsulfanylprop-1-enyl propanoate?
The InChIKey is XIZVUZLHSPDNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-3-7(8)9-5-4-6-10-2/h4-5H,3,6H2,1-2H3.
What are the key properties of 3-methylsulfanylprop-1-enyl propanoate?
3-methylsulfanylprop-1-enyl propanoate has a molecular weight of 160.24 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylprop-1-enyl propanoate is sourced from PubChem (CID 54472009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).