4-prop-2-enylsulfanylcyclohexan-1-one

C9H14OS — CID 138676587

IUPAC4-prop-2-enylsulfanylcyclohexan-1-one
SMILESC=CCSC1CCC(=O)CC1
InChIInChI=1S/C9H14OS/c1-2-7-11-9-5-3-8(10)4-6-9/h2,9H,1,3-7H2
InChIKeyNFLPJLYQHSDGDX-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.42
Rot. Bonds3

About 4-prop-2-enylsulfanylcyclohexan-1-one

4-prop-2-enylsulfanylcyclohexan-1-one (PubChem CID 138676587) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 4-prop-2-enylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Name4-prop-2-enylsulfanylcyclohexan-1-one
PubChem CID138676587
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name4-prop-2-enylsulfanylcyclohexan-1-one
SMILESC=CCSC1CCC(=O)CC1
InChIInChI=1S/C9H14OS/c1-2-7-11-9-5-3-8(10)4-6-9/h2,9H,1,3-7H2
InChIKeyNFLPJLYQHSDGDX-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-prop-2-enylsulfanylcyclohexan-1-one?
The IUPAC name of 4-prop-2-enylsulfanylcyclohexan-1-one (CID 138676587) is 4-prop-2-enylsulfanylcyclohexan-1-one.
What is the SMILES notation for 4-prop-2-enylsulfanylcyclohexan-1-one?
The canonical SMILES for 4-prop-2-enylsulfanylcyclohexan-1-one is C=CCSC1CCC(=O)CC1.
What is the InChIKey of 4-prop-2-enylsulfanylcyclohexan-1-one?
The InChIKey is NFLPJLYQHSDGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-2-7-11-9-5-3-8(10)4-6-9/h2,9H,1,3-7H2.
What are the key properties of 4-prop-2-enylsulfanylcyclohexan-1-one?
4-prop-2-enylsulfanylcyclohexan-1-one has a molecular weight of 170.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enylsulfanylcyclohexan-1-one is sourced from PubChem (CID 138676587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).