2-(4-ethylsulfanylbutyl)cyclohexan-1-one

C12H22OS — CID 12628236

IUPAC2-(4-ethylsulfanylbutyl)cyclohexan-1-one
SMILESCCSCCCCC1CCCCC1=O
InChIInChI=1S/C12H22OS/c1-2-14-10-6-5-8-11-7-3-4-9-12(11)13/h11H,2-10H2,1H3
InChIKeyXCHXKMBJZADSGC-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.67
Rot. Bonds6

About 2-(4-ethylsulfanylbutyl)cyclohexan-1-one

2-(4-ethylsulfanylbutyl)cyclohexan-1-one (PubChem CID 12628236) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-(4-ethylsulfanylbutyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(4-ethylsulfanylbutyl)cyclohexan-1-one
PubChem CID12628236
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-(4-ethylsulfanylbutyl)cyclohexan-1-one
SMILESCCSCCCCC1CCCCC1=O
InChIInChI=1S/C12H22OS/c1-2-14-10-6-5-8-11-7-3-4-9-12(11)13/h11H,2-10H2,1H3
InChIKeyXCHXKMBJZADSGC-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.67
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 2-(4-ethylsulfanylbutyl)cyclohexan-1-one?
The IUPAC name of 2-(4-ethylsulfanylbutyl)cyclohexan-1-one (CID 12628236) is 2-(4-ethylsulfanylbutyl)cyclohexan-1-one.
What is the SMILES notation for 2-(4-ethylsulfanylbutyl)cyclohexan-1-one?
The canonical SMILES for 2-(4-ethylsulfanylbutyl)cyclohexan-1-one is CCSCCCCC1CCCCC1=O.
What is the InChIKey of 2-(4-ethylsulfanylbutyl)cyclohexan-1-one?
The InChIKey is XCHXKMBJZADSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-2-14-10-6-5-8-11-7-3-4-9-12(11)13/h11H,2-10H2,1H3.
What are the key properties of 2-(4-ethylsulfanylbutyl)cyclohexan-1-one?
2-(4-ethylsulfanylbutyl)cyclohexan-1-one has a molecular weight of 214.37 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylbutyl)cyclohexan-1-one is sourced from PubChem (CID 12628236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).