(4-methylsulfanylphenyl) propanoate

C10H12O2S — CID 131635477

IUPAC(4-methylsulfanylphenyl) propanoate
SMILESCCC(=O)Oc1ccc(SC)cc1
InChIInChI=1S/C10H12O2S/c1-3-10(11)12-8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3
InChIKeyWYPVLVXZQULUBC-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.72
Rot. Bonds3

About (4-methylsulfanylphenyl) propanoate

(4-methylsulfanylphenyl) propanoate (PubChem CID 131635477) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is (4-methylsulfanylphenyl) propanoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl) propanoate
PubChem CID131635477
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name(4-methylsulfanylphenyl) propanoate
SMILESCCC(=O)Oc1ccc(SC)cc1
InChIInChI=1S/C10H12O2S/c1-3-10(11)12-8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3
InChIKeyWYPVLVXZQULUBC-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-methylsulfanylphenyl) propanoate 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 (4-methylsulfanylphenyl) propanoate?
The IUPAC name of (4-methylsulfanylphenyl) propanoate (CID 131635477) is (4-methylsulfanylphenyl) propanoate.
What is the SMILES notation for (4-methylsulfanylphenyl) propanoate?
The canonical SMILES for (4-methylsulfanylphenyl) propanoate is CCC(=O)Oc1ccc(SC)cc1.
What is the InChIKey of (4-methylsulfanylphenyl) propanoate?
The InChIKey is WYPVLVXZQULUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-3-10(11)12-8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3.
What are the key properties of (4-methylsulfanylphenyl) propanoate?
(4-methylsulfanylphenyl) propanoate has a molecular weight of 196.27 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl) propanoate is sourced from PubChem (CID 131635477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).