(4-methylphenyl) 2-methylsulfanyl-2-phenylacetate

C16H16O2S — CID 15433121

IUPAC(4-methylphenyl) 2-methylsulfanyl-2-phenylacetate
SMILESCSC(C(=O)Oc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-12-8-10-14(11-9-12)18-16(17)15(19-2)13-6-4-3-5-7-13/h3-11,15H,1-2H3
InChIKeyWQCZMMDKUUPRKE-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.00
Rot. Bonds4

About (4-methylphenyl) 2-methylsulfanyl-2-phenylacetate

(4-methylphenyl) 2-methylsulfanyl-2-phenylacetate (PubChem CID 15433121) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is (4-methylphenyl) 2-methylsulfanyl-2-phenylacetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-methylsulfanyl-2-phenylacetate
PubChem CID15433121
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name(4-methylphenyl) 2-methylsulfanyl-2-phenylacetate
SMILESCSC(C(=O)Oc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-12-8-10-14(11-9-12)18-16(17)15(19-2)13-6-4-3-5-7-13/h3-11,15H,1-2H3
InChIKeyWQCZMMDKUUPRKE-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methylsulfanyl-2-phenylacetamide
CID 101026307
2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 59543954
(2R,3R)-2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 11714845
(4-methylphenyl) methylsulfanylformate
CID 14404355
[(4-methylphenyl)-phenylmethyl] phenyl carbonate
CID 23655369
(4-methylphenyl) hydrogen carbonate
CID 19016637
methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate
CID 59378638
phenyl 2-methylsulfonyloxy-2-phenylacetate
CID 118035163
ethyl 2-(4-methylphenoxy)-2-phenylacetate
CID 103601098
1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate
CID 174688717
phenyl (2R)-2-(3-methylphenyl)propanoate
CID 141470933
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-methylsulfanyl-2-phenylacetate?
The IUPAC name of (4-methylphenyl) 2-methylsulfanyl-2-phenylacetate (CID 15433121) is (4-methylphenyl) 2-methylsulfanyl-2-phenylacetate.
What is the SMILES notation for (4-methylphenyl) 2-methylsulfanyl-2-phenylacetate?
The canonical SMILES for (4-methylphenyl) 2-methylsulfanyl-2-phenylacetate is CSC(C(=O)Oc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of (4-methylphenyl) 2-methylsulfanyl-2-phenylacetate?
The InChIKey is WQCZMMDKUUPRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-12-8-10-14(11-9-12)18-16(17)15(19-2)13-6-4-3-5-7-13/h3-11,15H,1-2H3.
What are the key properties of (4-methylphenyl) 2-methylsulfanyl-2-phenylacetate?
(4-methylphenyl) 2-methylsulfanyl-2-phenylacetate has a molecular weight of 272.37 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-methylsulfanyl-2-phenylacetate is sourced from PubChem (CID 15433121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).