3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one

C18H32OS — CID 143043255

IUPAC3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one
SMILESCCCCSC(C)CC(=O)C1C(C)=CCCC1(C)CC
InChIInChI=1S/C18H32OS/c1-6-8-12-20-15(4)13-16(19)17-14(3)10-9-11-18(17,5)7-2/h10,15,17H,6-9,11-13H2,1-5H3
InChIKeyZNXFNRPTRFYTGZ-UHFFFAOYSA-N
MW296.52 g/mol
LogP5.64
Rot. Bonds8

About 3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one

3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one (PubChem CID 143043255) has the molecular formula C18H32OS and a molecular weight of 296.52 g/mol. Its IUPAC name is 3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one.

Molecular Properties

Compound Name3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one
PubChem CID143043255
Molecular FormulaC18H32OS
Molecular Weight296.52 g/mol
Exact Mass296.22
IUPAC Name3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one
SMILESCCCCSC(C)CC(=O)C1C(C)=CCCC1(C)CC
InChIInChI=1S/C18H32OS/c1-6-8-12-20-15(4)13-16(19)17-14(3)10-9-11-18(17,5)7-2/h10,15,17H,6-9,11-13H2,1-5H3
InChIKeyZNXFNRPTRFYTGZ-UHFFFAOYSA-N
XLogP5.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.52
LogP ≤ 55.64
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 3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one?
The IUPAC name of 3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one (CID 143043255) is 3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one.
What is the SMILES notation for 3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one?
The canonical SMILES for 3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one is CCCCSC(C)CC(=O)C1C(C)=CCCC1(C)CC.
What is the InChIKey of 3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one?
The InChIKey is ZNXFNRPTRFYTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32OS/c1-6-8-12-20-15(4)13-16(19)17-14(3)10-9-11-18(17,5)7-2/h10,15,17H,6-9,11-13H2,1-5H3.
What are the key properties of 3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one?
3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one has a molecular weight of 296.52 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one is sourced from PubChem (CID 143043255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).