N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]cyclohex-3-ene-1-carboxamide

C16H21NO2S — CID 71803838

IUPACN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]cyclohex-3-ene-1-carboxamide
SMILESCSc1ccc(C(O)CNC(=O)C2CC=CCC2)cc1
InChIInChI=1S/C16H21NO2S/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-3,7-10,13,15,18H,4-6,11H2,1H3,(H,17,19)
InChIKeyJYPORNDFOLDQQN-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.91
Rot. Bonds5

About N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]cyclohex-3-ene-1-carboxamide

N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 71803838) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID71803838
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC NameN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]cyclohex-3-ene-1-carboxamide
SMILESCSc1ccc(C(O)CNC(=O)C2CC=CCC2)cc1
InChIInChI=1S/C16H21NO2S/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-3,7-10,13,15,18H,4-6,11H2,1H3,(H,17,19)
InChIKeyJYPORNDFOLDQQN-UHFFFAOYSA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]cyclohex-3-ene-1-carboxamide (CID 71803838) is N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]cyclohex-3-ene-1-carboxamide is CSc1ccc(C(O)CNC(=O)C2CC=CCC2)cc1.
What is the InChIKey of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is JYPORNDFOLDQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-3,7-10,13,15,18H,4-6,11H2,1H3,(H,17,19).
What are the key properties of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]cyclohex-3-ene-1-carboxamide?
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 291.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 71803838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).