3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one

C13H22OS — CID 71165544

IUPAC3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCCCCSCC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C13H22OS/c1-4-5-6-15-10-11-7-12(14)9-13(2,3)8-11/h7H,4-6,8-10H2,1-3H3
InChIKeyPKORFWVHROOZRP-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.84
Rot. Bonds5

About 3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one

3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 71165544) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID71165544
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCCCCSCC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C13H22OS/c1-4-5-6-15-10-11-7-12(14)9-13(2,3)8-11/h7H,4-6,8-10H2,1-3H3
InChIKeyPKORFWVHROOZRP-UHFFFAOYSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one (CID 71165544) is 3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one is CCCCSCC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is PKORFWVHROOZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-4-5-6-15-10-11-7-12(14)9-13(2,3)8-11/h7H,4-6,8-10H2,1-3H3.
What are the key properties of 3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one?
3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 226.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylsulfanylmethyl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 71165544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).