methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate

C16H16O2S — CID 129404975

IUPACmethyl 4-[(1S)-1-phenylsulfanylethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Sc2ccccc2)cc1
InChIInChI=1S/C16H16O2S/c1-12(19-15-6-4-3-5-7-15)13-8-10-14(11-9-13)16(17)18-2/h3-12H,1-2H3/t12-/m0/s1
InChIKeyMAQJPUBVOPRYIS-LBPRGKRZSA-N
MW272.37 g/mol
LogP4.33
Rot. Bonds4

About methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate

methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate (PubChem CID 129404975) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-phenylsulfanylethyl]benzoate
PubChem CID129404975
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Namemethyl 4-[(1S)-1-phenylsulfanylethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Sc2ccccc2)cc1
InChIInChI=1S/C16H16O2S/c1-12(19-15-6-4-3-5-7-15)13-8-10-14(11-9-13)16(17)18-2/h3-12H,1-2H3/t12-/m0/s1
InChIKeyMAQJPUBVOPRYIS-LBPRGKRZSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
(4-methoxycarbonylphenyl)-triphenylphosphanium
CID 19810472
methyl 4-[cyclopropyl(phenyl)methyl]benzoate
CID 164671070
(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
CID 19831324
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504
methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate
CID 86933350
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
methyl 4-[(1R)-1-phenylethoxy]benzoate
CID 163226081
dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 26364886
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl benzoate;2-methylpropan-1-ol
CID 69407319

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate (CID 129404975) is methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate is COC(=O)c1ccc([C@H](C)Sc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate?
The InChIKey is MAQJPUBVOPRYIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16O2S/c1-12(19-15-6-4-3-5-7-15)13-8-10-14(11-9-13)16(17)18-2/h3-12H,1-2H3/t12-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate?
methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate has a molecular weight of 272.37 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate is sourced from PubChem (CID 129404975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).