(4-methylphenyl)sulfanylmethyl acetate

C10H12O2S — CID 23550184

IUPAC(4-methylphenyl)sulfanylmethyl acetate
SMILESCC(=O)OCSc1ccc(C)cc1
InChIInChI=1S/C10H12O2S/c1-8-3-5-10(6-4-8)13-7-12-9(2)11/h3-6H,7H2,1-2H3
InChIKeyYYVPXGDTHRHXLM-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.61
Rot. Bonds3

About (4-methylphenyl)sulfanylmethyl acetate

(4-methylphenyl)sulfanylmethyl acetate (PubChem CID 23550184) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is (4-methylphenyl)sulfanylmethyl acetate.

Molecular Properties

Compound Name(4-methylphenyl)sulfanylmethyl acetate
PubChem CID23550184
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name(4-methylphenyl)sulfanylmethyl acetate
SMILESCC(=O)OCSc1ccc(C)cc1
InChIInChI=1S/C10H12O2S/c1-8-3-5-10(6-4-8)13-7-12-9(2)11/h3-6H,7H2,1-2H3
InChIKeyYYVPXGDTHRHXLM-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfanylmethyl acetate?
The IUPAC name of (4-methylphenyl)sulfanylmethyl acetate (CID 23550184) is (4-methylphenyl)sulfanylmethyl acetate.
What is the SMILES notation for (4-methylphenyl)sulfanylmethyl acetate?
The canonical SMILES for (4-methylphenyl)sulfanylmethyl acetate is CC(=O)OCSc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)sulfanylmethyl acetate?
The InChIKey is YYVPXGDTHRHXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-8-3-5-10(6-4-8)13-7-12-9(2)11/h3-6H,7H2,1-2H3.
What are the key properties of (4-methylphenyl)sulfanylmethyl acetate?
(4-methylphenyl)sulfanylmethyl acetate has a molecular weight of 196.27 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfanylmethyl acetate is sourced from PubChem (CID 23550184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).