N-(4-acetyl-2-phenylsulfanylcyclohexen-1-yl)acetamide

C16H19NO2S — CID 10779804

IUPACN-(4-acetyl-2-phenylsulfanylcyclohexen-1-yl)acetamide
SMILESCC(=O)NC1=C(Sc2ccccc2)CC(C(C)=O)CC1
InChIInChI=1S/C16H19NO2S/c1-11(18)13-8-9-15(17-12(2)19)16(10-13)20-14-6-4-3-5-7-14/h3-7,13H,8-10H2,1-2H3,(H,17,19)
InChIKeyJAPPAOFGIOMGDZ-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.52
Rot. Bonds4

About N-(4-acetyl-2-phenylsulfanylcyclohexen-1-yl)acetamide

N-(4-acetyl-2-phenylsulfanylcyclohexen-1-yl)acetamide (PubChem CID 10779804) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-(4-acetyl-2-phenylsulfanylcyclohexen-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-acetyl-2-phenylsulfanylcyclohexen-1-yl)acetamide
PubChem CID10779804
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC NameN-(4-acetyl-2-phenylsulfanylcyclohexen-1-yl)acetamide
SMILESCC(=O)NC1=C(Sc2ccccc2)CC(C(C)=O)CC1
InChIInChI=1S/C16H19NO2S/c1-11(18)13-8-9-15(17-12(2)19)16(10-13)20-14-6-4-3-5-7-14/h3-7,13H,8-10H2,1-2H3,(H,17,19)
InChIKeyJAPPAOFGIOMGDZ-UHFFFAOYSA-N
XLogP3.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-acetyl-2-(benzenesulfonyl)cyclohexen-1-yl]acetamide
CID 10710912
(4-methyl-2-phenylsulfanylcyclopenten-1-yl)sulfanylbenzene
CID 24977178
(Z)-1,3-bis(4-phenylsulfanylphenyl)but-2-en-1-one
CID 6477018
bis[4-(4-acetylphenyl)sulfanylphenyl]-(4-phenylsulfanylcyclohexyl)sulfanium
CID 153435583
cyclohexyl-(4-phenylsulfanylphenyl)methanone
CID 141107272
1-(3-methylidenecyclopentyl)ethanone
CID 556899
N-(5-phenylsulfanyl-1,3-thiazol-2-yl)acetamide
CID 15786742
6,6-dimethyl-5-phenylsulfanylpiperidin-2-one
CID 11736485
4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid
CID 20537056
(1R,5R)-2,5-dimethyl-3-phenylsulfanylcyclopent-2-en-1-ol
CID 131843099
8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 102040121
N-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide
CID 141033299

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-2-phenylsulfanylcyclohexen-1-yl)acetamide?
The IUPAC name of N-(4-acetyl-2-phenylsulfanylcyclohexen-1-yl)acetamide (CID 10779804) is N-(4-acetyl-2-phenylsulfanylcyclohexen-1-yl)acetamide.
What is the SMILES notation for N-(4-acetyl-2-phenylsulfanylcyclohexen-1-yl)acetamide?
The canonical SMILES for N-(4-acetyl-2-phenylsulfanylcyclohexen-1-yl)acetamide is CC(=O)NC1=C(Sc2ccccc2)CC(C(C)=O)CC1.
What is the InChIKey of N-(4-acetyl-2-phenylsulfanylcyclohexen-1-yl)acetamide?
The InChIKey is JAPPAOFGIOMGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11(18)13-8-9-15(17-12(2)19)16(10-13)20-14-6-4-3-5-7-14/h3-7,13H,8-10H2,1-2H3,(H,17,19).
What are the key properties of N-(4-acetyl-2-phenylsulfanylcyclohexen-1-yl)acetamide?
N-(4-acetyl-2-phenylsulfanylcyclohexen-1-yl)acetamide has a molecular weight of 289.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-2-phenylsulfanylcyclohexen-1-yl)acetamide is sourced from PubChem (CID 10779804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).