4-(propylamino)-2-sulfanylcyclohexan-1-one

C9H17NOS — CID 59779369

IUPAC4-(propylamino)-2-sulfanylcyclohexan-1-one
SMILESCCCNC1CCC(=O)C(S)C1
InChIInChI=1S/C9H17NOS/c1-2-5-10-7-3-4-8(11)9(12)6-7/h7,9-10,12H,2-6H2,1H3
InChIKeySOYGZGHDWHDZNP-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.41
Rot. Bonds3

About 4-(propylamino)-2-sulfanylcyclohexan-1-one

4-(propylamino)-2-sulfanylcyclohexan-1-one (PubChem CID 59779369) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 4-(propylamino)-2-sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name4-(propylamino)-2-sulfanylcyclohexan-1-one
PubChem CID59779369
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name4-(propylamino)-2-sulfanylcyclohexan-1-one
SMILESCCCNC1CCC(=O)C(S)C1
InChIInChI=1S/C9H17NOS/c1-2-5-10-7-3-4-8(11)9(12)6-7/h7,9-10,12H,2-6H2,1H3
InChIKeySOYGZGHDWHDZNP-UHFFFAOYSA-N
XLogP1.41
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(propylamino)-2-sulfanylcyclohexan-1-one?
The IUPAC name of 4-(propylamino)-2-sulfanylcyclohexan-1-one (CID 59779369) is 4-(propylamino)-2-sulfanylcyclohexan-1-one.
What is the SMILES notation for 4-(propylamino)-2-sulfanylcyclohexan-1-one?
The canonical SMILES for 4-(propylamino)-2-sulfanylcyclohexan-1-one is CCCNC1CCC(=O)C(S)C1.
What is the InChIKey of 4-(propylamino)-2-sulfanylcyclohexan-1-one?
The InChIKey is SOYGZGHDWHDZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-2-5-10-7-3-4-8(11)9(12)6-7/h7,9-10,12H,2-6H2,1H3.
What are the key properties of 4-(propylamino)-2-sulfanylcyclohexan-1-one?
4-(propylamino)-2-sulfanylcyclohexan-1-one has a molecular weight of 187.31 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylamino)-2-sulfanylcyclohexan-1-one is sourced from PubChem (CID 59779369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).