methyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate

C16H23NO3S — CID 79635299

IUPACmethyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC(Sc2ccccc2OC)C1
InChIInChI=1S/C16H23NO3S/c1-17-16(15(18)20-3)10-6-7-12(11-16)21-14-9-5-4-8-13(14)19-2/h4-5,8-9,12,17H,6-7,10-11H2,1-3H3
InChIKeyWDIYOOUSJNGKLK-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.86
Rot. Bonds5

About methyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate

methyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate (PubChem CID 79635299) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is methyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
PubChem CID79635299
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Namemethyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC(Sc2ccccc2OC)C1
InChIInChI=1S/C16H23NO3S/c1-17-16(15(18)20-3)10-6-7-12(11-16)21-14-9-5-4-8-13(14)19-2/h4-5,8-9,12,17H,6-7,10-11H2,1-3H3
InChIKeyWDIYOOUSJNGKLK-UHFFFAOYSA-N
XLogP2.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate
CID 79633907
methyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654086
methyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate
CID 79635854
methyl 1-(methylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654095
methyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate
CID 79634028
3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79633596
methyl 3-(2-chlorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylate
CID 79654313
methyl 3-(1H-benzimidazol-2-ylsulfanyl)-1-(methylamino)cyclopentane-1-carboxylate
CID 79645439
methyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate
CID 79646454
methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate
CID 79644953
methyl 3-(2-fluorophenoxy)-1-(methylamino)cyclopentane-1-carboxylate
CID 79648683
ethyl 1-(methylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634657

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate (CID 79635299) is methyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate is CNC1(C(=O)OC)CCCC(Sc2ccccc2OC)C1.
What is the InChIKey of methyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate?
The InChIKey is WDIYOOUSJNGKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-17-16(15(18)20-3)10-6-7-12(11-16)21-14-9-5-4-8-13(14)19-2/h4-5,8-9,12,17H,6-7,10-11H2,1-3H3.
What are the key properties of methyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate?
methyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79635299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).