N-(4-ethylsulfanylbutan-2-yl)cyclohex-3-ene-1-carboxamide

C13H23NOS — CID 71993221

IUPACN-(4-ethylsulfanylbutan-2-yl)cyclohex-3-ene-1-carboxamide
SMILESCCSCCC(C)NC(=O)C1CC=CCC1
InChIInChI=1S/C13H23NOS/c1-3-16-10-9-11(2)14-13(15)12-7-5-4-6-8-12/h4-5,11-12H,3,6-10H2,1-2H3,(H,14,15)
InChIKeyQIJKUKCYBMTISV-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.99
Rot. Bonds6

About N-(4-ethylsulfanylbutan-2-yl)cyclohex-3-ene-1-carboxamide

N-(4-ethylsulfanylbutan-2-yl)cyclohex-3-ene-1-carboxamide (PubChem CID 71993221) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)cyclohex-3-ene-1-carboxamide
PubChem CID71993221
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)cyclohex-3-ene-1-carboxamide
SMILESCCSCCC(C)NC(=O)C1CC=CCC1
InChIInChI=1S/C13H23NOS/c1-3-16-10-9-11(2)14-13(15)12-7-5-4-6-8-12/h4-5,11-12H,3,6-10H2,1-2H3,(H,14,15)
InChIKeyQIJKUKCYBMTISV-UHFFFAOYSA-N
XLogP2.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)cyclohex-3-ene-1-carboxamide (CID 71993221) is N-(4-ethylsulfanylbutan-2-yl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)cyclohex-3-ene-1-carboxamide is CCSCCC(C)NC(=O)C1CC=CCC1.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)cyclohex-3-ene-1-carboxamide?
The InChIKey is QIJKUKCYBMTISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-3-16-10-9-11(2)14-13(15)12-7-5-4-6-8-12/h4-5,11-12H,3,6-10H2,1-2H3,(H,14,15).
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)cyclohex-3-ene-1-carboxamide?
N-(4-ethylsulfanylbutan-2-yl)cyclohex-3-ene-1-carboxamide has a molecular weight of 241.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylbutan-2-yl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 71993221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).