methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate

C16H15ClO2S — CID 101493270

IUPACmethyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate
SMILESCOC(=O)C(SCc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C16H15ClO2S/c1-19-16(18)15(13-9-5-6-10-14(13)17)20-11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3
InChIKeyCCWSJBHOBLBVKW-UHFFFAOYSA-N
MW306.81 g/mol
LogP4.49
Rot. Bonds5

About methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate

methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate (PubChem CID 101493270) has the molecular formula C16H15ClO2S and a molecular weight of 306.81 g/mol. Its IUPAC name is methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate
PubChem CID101493270
Molecular FormulaC16H15ClO2S
Molecular Weight306.81 g/mol
Exact Mass306.05
IUPAC Namemethyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate
SMILESCOC(=O)C(SCc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C16H15ClO2S/c1-19-16(18)15(13-9-5-6-10-14(13)17)20-11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3
InChIKeyCCWSJBHOBLBVKW-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate
CID 139042093
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
methyl 3-benzylsulfanyl-2-methylbutanoate
CID 15091648
methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 78842701
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate
CID 134095774
methyl 2-(2-chlorophenyl)-3-methoxypropanoate
CID 117244467
ethyl 2-(2-chlorophenyl)-2-methylsulfanylacetate
CID 12630927
methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate
CID 103287985
dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate
CID 10688597
methyl 2-(2-chlorophenyl)-2-(ethylamino)acetate;hydrochloride
CID 141289381
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955
methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate
CID 11301080

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate?
The IUPAC name of methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate (CID 101493270) is methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate.
What is the SMILES notation for methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate?
The canonical SMILES for methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate is COC(=O)C(SCc1ccccc1)c1ccccc1Cl.
What is the InChIKey of methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate?
The InChIKey is CCWSJBHOBLBVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2S/c1-19-16(18)15(13-9-5-6-10-14(13)17)20-11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3.
What are the key properties of methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate?
methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate has a molecular weight of 306.81 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate is sourced from PubChem (CID 101493270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).