methyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate

C16H23NO2S — CID 60997375

IUPACmethyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate
SMILESCOC(=O)C(NC1CCCCC1)c1ccc(SC)cc1
InChIInChI=1S/C16H23NO2S/c1-19-16(18)15(17-13-6-4-3-5-7-13)12-8-10-14(20-2)11-9-12/h8-11,13,15,17H,3-7H2,1-2H3
InChIKeyKWDNGKBMJIKCHH-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.54
Rot. Bonds5

About methyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate

methyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate (PubChem CID 60997375) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is methyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate
PubChem CID60997375
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Namemethyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate
SMILESCOC(=O)C(NC1CCCCC1)c1ccc(SC)cc1
InChIInChI=1S/C16H23NO2S/c1-19-16(18)15(17-13-6-4-3-5-7-13)12-8-10-14(20-2)11-9-12/h8-11,13,15,17H,3-7H2,1-2H3
InChIKeyKWDNGKBMJIKCHH-UHFFFAOYSA-N
XLogP3.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(cyclohexylamino)-2-phenylacetate
CID 3755192
methyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate
CID 106528954
methyl 2-(cyclopentylamino)-2-(3,4-dimethylphenyl)acetate
CID 54894017
methyl 2-(3-chloro-4-fluorophenyl)-2-(cyclopentylamino)acetate
CID 81146135
N-[1-(4-methylsulfanylphenyl)ethyl]cyclohexanamine
CID 43189980
methyl 2-(cyclopropylamino)-2-pyridin-4-ylacetate
CID 116857371
methyl 2-(cyclopropylamino)-2-(4-phenylphenyl)acetate
CID 60796680
N-cyclohexyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 65384746
2-(cyclohexylamino)-2-(4-methoxyphenyl)acetic acid
CID 54892880
methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate
CID 60991491
methyl 2-(4-butan-2-ylphenyl)-2-(cyclopropylamino)acetate
CID 116857339
methyl 2-[(4-methylcycloheptyl)amino]-2-phenylacetate
CID 65080240

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate?
The IUPAC name of methyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate (CID 60997375) is methyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate.
What is the SMILES notation for methyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate?
The canonical SMILES for methyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate is COC(=O)C(NC1CCCCC1)c1ccc(SC)cc1.
What is the InChIKey of methyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate?
The InChIKey is KWDNGKBMJIKCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-19-16(18)15(17-13-6-4-3-5-7-13)12-8-10-14(20-2)11-9-12/h8-11,13,15,17H,3-7H2,1-2H3.
What are the key properties of methyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate?
methyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate has a molecular weight of 293.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexylamino)-2-(4-methylsulfanylphenyl)acetate is sourced from PubChem (CID 60997375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).