(4-methylsulfanylphenyl)methyl acetate

C10H12O2S — CID 11579291

IUPAC(4-methylsulfanylphenyl)methyl acetate
SMILESCSc1ccc(COC(C)=O)cc1
InChIInChI=1S/C10H12O2S/c1-8(11)12-7-9-3-5-10(13-2)6-4-9/h3-6H,7H2,1-2H3
InChIKeyQGQGKWPUVLIBRE-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.47
Rot. Bonds3

About (4-methylsulfanylphenyl)methyl acetate

(4-methylsulfanylphenyl)methyl acetate (PubChem CID 11579291) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl acetate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl acetate
PubChem CID11579291
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name(4-methylsulfanylphenyl)methyl acetate
SMILESCSc1ccc(COC(C)=O)cc1
InChIInChI=1S/C10H12O2S/c1-8(11)12-7-9-3-5-10(13-2)6-4-9/h3-6H,7H2,1-2H3
InChIKeyQGQGKWPUVLIBRE-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl acetate?
The IUPAC name of (4-methylsulfanylphenyl)methyl acetate (CID 11579291) is (4-methylsulfanylphenyl)methyl acetate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl acetate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl acetate is CSc1ccc(COC(C)=O)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl acetate?
The InChIKey is QGQGKWPUVLIBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-8(11)12-7-9-3-5-10(13-2)6-4-9/h3-6H,7H2,1-2H3.
What are the key properties of (4-methylsulfanylphenyl)methyl acetate?
(4-methylsulfanylphenyl)methyl acetate has a molecular weight of 196.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl acetate is sourced from PubChem (CID 11579291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).