(2-phenyl-2-phenylsulfanylethyl) acetate

C16H16O2S — CID 91300122

IUPAC(2-phenyl-2-phenylsulfanylethyl) acetate
SMILESCC(=O)OCC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-13(17)18-12-16(14-8-4-2-5-9-14)19-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3
InChIKeyGVCMWHQONDDSIO-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.08
Rot. Bonds5

About (2-phenyl-2-phenylsulfanylethyl) acetate

(2-phenyl-2-phenylsulfanylethyl) acetate (PubChem CID 91300122) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is (2-phenyl-2-phenylsulfanylethyl) acetate.

Molecular Properties

Compound Name(2-phenyl-2-phenylsulfanylethyl) acetate
PubChem CID91300122
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name(2-phenyl-2-phenylsulfanylethyl) acetate
SMILESCC(=O)OCC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-13(17)18-12-16(14-8-4-2-5-9-14)19-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3
InChIKeyGVCMWHQONDDSIO-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-Methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate
CID 11197601
(Phenylthio)acetic acid, phenylmethyl ester
CID 533037
Ethyl 2-phenyl-2-((phenylcarbonothioyl)thio)acetate
CID 58159341
Methyl diphenylmethylmercaptoacetate
CID 11231102
Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
Benzyl 2-benzylsulfanylpropanoate
CID 70602196
Diethyl 2,3-bis[(4-methylphenyl)sulfanyl]butanedioate
CID 220236
(Phenylthio)acetic acid, octyl ester
CID 531629
Ethyl 3-((4-methylphenyl)thio)propionate
CID 3020476
(Phenylthio)acetic acid, dodecyl ester
CID 531632
(Phenylthio)acetic acid, 2-phenylethyl ester
CID 533054
Ethyl 2-fluoro-2-phenyl-2-phenylsulfanylacetate
CID 14529841

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-2-phenylsulfanylethyl) acetate?
The IUPAC name of (2-phenyl-2-phenylsulfanylethyl) acetate (CID 91300122) is (2-phenyl-2-phenylsulfanylethyl) acetate.
What is the SMILES notation for (2-phenyl-2-phenylsulfanylethyl) acetate?
The canonical SMILES for (2-phenyl-2-phenylsulfanylethyl) acetate is CC(=O)OCC(Sc1ccccc1)c1ccccc1.
What is the InChIKey of (2-phenyl-2-phenylsulfanylethyl) acetate?
The InChIKey is GVCMWHQONDDSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-13(17)18-12-16(14-8-4-2-5-9-14)19-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3.
What are the key properties of (2-phenyl-2-phenylsulfanylethyl) acetate?
(2-phenyl-2-phenylsulfanylethyl) acetate has a molecular weight of 272.37 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-2-phenylsulfanylethyl) acetate is sourced from PubChem (CID 91300122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).