N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide

C19H27NOS — CID 124838816

IUPACN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CSC/C=C/c1ccccc1
InChIInChI=1S/C19H27NOS/c1-15-8-6-12-18(16(15)2)20-19(21)14-22-13-7-11-17-9-4-3-5-10-17/h3-5,7,9-11,15-16,18H,6,8,12-14H2,1-2H3,(H,20,21)/b11-7+/t15-,16+,18+/m1/s1
InChIKeyQNPBJQMDZKYAIY-CBUONAHUSA-N
MW317.50 g/mol
LogP4.37
Rot. Bonds6

About N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide (PubChem CID 124838816) has the molecular formula C19H27NOS and a molecular weight of 317.50 g/mol. Its IUPAC name is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide
PubChem CID124838816
Molecular FormulaC19H27NOS
Molecular Weight317.50 g/mol
Exact Mass317.18
IUPAC NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CSC/C=C/c1ccccc1
InChIInChI=1S/C19H27NOS/c1-15-8-6-12-18(16(15)2)20-19(21)14-22-13-7-11-17-9-4-3-5-10-17/h3-5,7,9-11,15-16,18H,6,8,12-14H2,1-2H3,(H,20,21)/b11-7+/t15-,16+,18+/m1/s1
InChIKeyQNPBJQMDZKYAIY-CBUONAHUSA-N
XLogP4.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 11929378
N-(2,3-dimethylcyclohexyl)-2-[(2Z,4E)-4-phosphanylhepta-2,4-dienyl]sulfanylacetamide;ethane
CID 143560588
2-(2-chlorophenyl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
CID 3590753
3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93302403
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 7041193
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 2374570
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 6598224
2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid
CID 115923821
3-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64916472
N-(2,3-dimethylcyclohexyl)-4-oxo-4-phenylbutanamide
CID 51165973
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 11906066
2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11934678

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide?
The IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide (CID 124838816) is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide.
What is the SMILES notation for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide?
The canonical SMILES for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CSC/C=C/c1ccccc1.
What is the InChIKey of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide?
The InChIKey is QNPBJQMDZKYAIY-CBUONAHUSA-N. The full InChI is InChI=1S/C19H27NOS/c1-15-8-6-12-18(16(15)2)20-19(21)14-22-13-7-11-17-9-4-3-5-10-17/h3-5,7,9-11,15-16,18H,6,8,12-14H2,1-2H3,(H,20,21)/b11-7+/t15-,16+,18+/m1/s1.
What are the key properties of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide?
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide has a molecular weight of 317.50 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide is sourced from PubChem (CID 124838816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).