4-butylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one

C17H30OS — CID 58756306

IUPAC4-butylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
SMILESCCCCSC(CC(C)=O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C17H30OS/c1-6-7-11-19-15(12-14(3)18)16-13(2)9-8-10-17(16,4)5/h9,15-16H,6-8,10-12H2,1-5H3
InChIKeyCDHHFGQDWHWCEB-UHFFFAOYSA-N
MW282.49 g/mol
LogP5.25
Rot. Bonds7

About 4-butylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one

4-butylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one (PubChem CID 58756306) has the molecular formula C17H30OS and a molecular weight of 282.49 g/mol. Its IUPAC name is 4-butylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one.

Molecular Properties

Compound Name4-butylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
PubChem CID58756306
Molecular FormulaC17H30OS
Molecular Weight282.49 g/mol
Exact Mass282.20
IUPAC Name4-butylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
SMILESCCCCSC(CC(C)=O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C17H30OS/c1-6-7-11-19-15(12-14(3)18)16-13(2)9-8-10-17(16,4)5/h9,15-16H,6-8,10-12H2,1-5H3
InChIKeyCDHHFGQDWHWCEB-UHFFFAOYSA-N
XLogP5.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
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 4-butylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one?
The IUPAC name of 4-butylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one (CID 58756306) is 4-butylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one.
What is the SMILES notation for 4-butylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one?
The canonical SMILES for 4-butylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one is CCCCSC(CC(C)=O)C1C(C)=CCCC1(C)C.
What is the InChIKey of 4-butylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one?
The InChIKey is CDHHFGQDWHWCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30OS/c1-6-7-11-19-15(12-14(3)18)16-13(2)9-8-10-17(16,4)5/h9,15-16H,6-8,10-12H2,1-5H3.
What are the key properties of 4-butylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one?
4-butylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one has a molecular weight of 282.49 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one is sourced from PubChem (CID 58756306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).