4-sulfanylcyclohexane-1-carboxamide

C7H13NOS — CID 45084548

IUPAC4-sulfanylcyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(S)CC1
InChIInChI=1S/C7H13NOS/c8-7(9)5-1-3-6(10)4-2-5/h5-6,10H,1-4H2,(H2,8,9)
InChIKeyJQPHZTRKYRESHS-UHFFFAOYSA-N
MW159.25 g/mol
LogP0.96
Rot. Bonds1

About 4-sulfanylcyclohexane-1-carboxamide

4-sulfanylcyclohexane-1-carboxamide (PubChem CID 45084548) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 4-sulfanylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-sulfanylcyclohexane-1-carboxamide
PubChem CID45084548
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name4-sulfanylcyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(S)CC1
InChIInChI=1S/C7H13NOS/c8-7(9)5-1-3-6(10)4-2-5/h5-6,10H,1-4H2,(H2,8,9)
InChIKeyJQPHZTRKYRESHS-UHFFFAOYSA-N
XLogP0.96
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-sulfanylcyclohexane-1-carboxamide?
The IUPAC name of 4-sulfanylcyclohexane-1-carboxamide (CID 45084548) is 4-sulfanylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-sulfanylcyclohexane-1-carboxamide?
The canonical SMILES for 4-sulfanylcyclohexane-1-carboxamide is NC(=O)C1CCC(S)CC1.
What is the InChIKey of 4-sulfanylcyclohexane-1-carboxamide?
The InChIKey is JQPHZTRKYRESHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c8-7(9)5-1-3-6(10)4-2-5/h5-6,10H,1-4H2,(H2,8,9).
What are the key properties of 4-sulfanylcyclohexane-1-carboxamide?
4-sulfanylcyclohexane-1-carboxamide has a molecular weight of 159.25 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylcyclohexane-1-carboxamide is sourced from PubChem (CID 45084548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).