methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate

C17H18O2S — CID 139042093

IUPACmethyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate
SMILESCOC(=O)[C@@H](SCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C17H18O2S/c1-13-8-10-15(11-9-13)16(17(18)19-2)20-12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3/t16-/m0/s1
InChIKeyAYKAXGJHHCIFFB-INIZCTEOSA-N
MW286.40 g/mol
LogP4.14
Rot. Bonds5

About methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate

methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate (PubChem CID 139042093) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate
PubChem CID139042093
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Namemethyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate
SMILESCOC(=O)[C@@H](SCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C17H18O2S/c1-13-8-10-15(11-9-13)16(17(18)19-2)20-12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3/t16-/m0/s1
InChIKeyAYKAXGJHHCIFFB-INIZCTEOSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate
CID 11301080
methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate
CID 101493270
methyl 3-benzylsulfanyl-2-methylbutanoate
CID 15091648
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
methyl 2-(4-methylbenzenecarbothioyl)sulfanyl-2-phenylacetate
CID 59378638
ethyl 2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]acetate
CID 162356013
(2S)-2-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 38003625
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate
CID 139603745
dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate
CID 10688597
methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate
CID 60722456
methyl 2-methyl-3-phenylpropanoate
CID 11105919

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate?
The IUPAC name of methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate (CID 139042093) is methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate.
What is the SMILES notation for methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate?
The canonical SMILES for methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate is COC(=O)[C@@H](SCc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate?
The InChIKey is AYKAXGJHHCIFFB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18O2S/c1-13-8-10-15(11-9-13)16(17(18)19-2)20-12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate?
methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate has a molecular weight of 286.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate is sourced from PubChem (CID 139042093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).