N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide

C16H23NO2S — CID 104927220

IUPACN-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
SMILESCc1cccc(CSCC(=O)N[C@@H]2CCCC[C@H]2O)c1
InChIInChI=1S/C16H23NO2S/c1-12-5-4-6-13(9-12)10-20-11-16(19)17-14-7-2-3-8-15(14)18/h4-6,9,14-15,18H,2-3,7-8,10-11H2,1H3,(H,17,19)/t14-,15-/m1/s1
InChIKeyIHQMCFNHGUBXJZ-HUUCEWRRSA-N
MW293.43 g/mol
LogP2.65
Rot. Bonds5

About N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide

N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide (PubChem CID 104927220) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
PubChem CID104927220
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameN-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
SMILESCc1cccc(CSCC(=O)N[C@@H]2CCCC[C@H]2O)c1
InChIInChI=1S/C16H23NO2S/c1-12-5-4-6-13(9-12)10-20-11-16(19)17-14-7-2-3-8-15(14)18/h4-6,9,14-15,18H,2-3,7-8,10-11H2,1H3,(H,17,19)/t14-,15-/m1/s1
InChIKeyIHQMCFNHGUBXJZ-HUUCEWRRSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2S)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide
CID 165138201
cis-(1R,2R)-2-(benzylsulfanylmethyl)-N-(4-hydroxycyclohexyl)cyclopropane-1-carboxamide
CID 165138206
3-Hydroxy-5-[(3-methylphenyl)methylsulfanyl]piperidin-2-one
CID 121493733
N-(4-hydroxycyclohexyl)-2-(2-methylphenyl)sulfanylacetamide
CID 43389266
(3R*,4R*)-4-amino-1-[3-(benzylthio)propanoyl]piperidin-3-ol
CID 70724330
N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-[(2-methylbenzyl)thio]acetamide
CID 70773801
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-hydroxycyclopentyl)sulfanylacetamide
CID 57511904
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]sulfanylacetamide
CID 58802736
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1-hydroxycyclopentyl)sulfanylacetamide
CID 68609080
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]sulfanylacetamide
CID 69873639
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethyl]sulfanylacetamide
CID 70879120
3-butylsulfanyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]propanamide
CID 142191634

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide (CID 104927220) is N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide is Cc1cccc(CSCC(=O)N[C@@H]2CCCC[C@H]2O)c1.
What is the InChIKey of N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is IHQMCFNHGUBXJZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-5-4-6-13(9-12)10-20-11-16(19)17-14-7-2-3-8-15(14)18/h4-6,9,14-15,18H,2-3,7-8,10-11H2,1H3,(H,17,19)/t14-,15-/m1/s1.
What are the key properties of N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 293.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 104927220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).