methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate

C16H16O2S — CID 87833882

IUPACmethyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate
SMILESCOC(=O)C(S)(c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C16H16O2S/c1-12-8-10-14(11-9-12)16(19,15(17)18-2)13-6-4-3-5-7-13/h3-11,19H,1-2H3
InChIKeyZSJGIYWGOCTFLV-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.34
Rot. Bonds3

About methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate

methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate (PubChem CID 87833882) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate
PubChem CID87833882
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Namemethyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate
SMILESCOC(=O)C(S)(c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C16H16O2S/c1-12-8-10-14(11-9-12)16(19,15(17)18-2)13-6-4-3-5-7-13/h3-11,19H,1-2H3
InChIKeyZSJGIYWGOCTFLV-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate?
The IUPAC name of methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate (CID 87833882) is methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate.
What is the SMILES notation for methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate?
The canonical SMILES for methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate is COC(=O)C(S)(c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate?
The InChIKey is ZSJGIYWGOCTFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-12-8-10-14(11-9-12)16(19,15(17)18-2)13-6-4-3-5-7-13/h3-11,19H,1-2H3.
What are the key properties of methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate?
methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate has a molecular weight of 272.37 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate is sourced from PubChem (CID 87833882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).