1-butylsulfanylethylidenecyclohexane

C12H22S — CID 134932390

IUPAC1-butylsulfanylethylidenecyclohexane
SMILESCCCCSC(C)=C1CCCCC1
InChIInChI=1S/C12H22S/c1-3-4-10-13-11(2)12-8-6-5-7-9-12/h3-10H2,1-2H3
InChIKeyWNNARYLJKNVNDU-UHFFFAOYSA-N
MW198.37 g/mol
LogP4.76
Rot. Bonds4

About 1-butylsulfanylethylidenecyclohexane

1-butylsulfanylethylidenecyclohexane (PubChem CID 134932390) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 1-butylsulfanylethylidenecyclohexane.

Molecular Properties

Compound Name1-butylsulfanylethylidenecyclohexane
PubChem CID134932390
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name1-butylsulfanylethylidenecyclohexane
SMILESCCCCSC(C)=C1CCCCC1
InChIInChI=1S/C12H22S/c1-3-4-10-13-11(2)12-8-6-5-7-9-12/h3-10H2,1-2H3
InChIKeyWNNARYLJKNVNDU-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Methylsulfanylpropylidenecyclohexane
CID 12397148
4,5-Dimethyl-2-n-heptyl-3,6-dihydro-2h-thiapyran
CID 15130803
5,6-dimethyl-3,4-dihydro-2H-thiopyran
CID 15709713
3-Hexyl-4-methyl-2,5-dihydrothiophene
CID 57702306
Thiocyclohexane, 4-isopropylidene
CID 68355606
InChI=1/C8H14S/c1-7-5-3-4-6-8(7)9-2/h3-6H2,1-2H
CID 5325879
3,4,6,6-Tetramethyl-2,5-dihydrothiopyran
CID 15697621
2-Cyclohexylidenethiolane
CID 11789613
2,4,5-Trimethyl-3,6-dihydro-2H-thiopyran
CID 12792225
2-Methylsulfanylethylidenecyclohexane
CID 14529198
4,5-Dibutyl-2,3-dihydrothiophene
CID 121007950
5-Methyl-2-propyl-3,6-dihydro-2h-thiopyran
CID 129806165

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanylethylidenecyclohexane?
The IUPAC name of 1-butylsulfanylethylidenecyclohexane (CID 134932390) is 1-butylsulfanylethylidenecyclohexane.
What is the SMILES notation for 1-butylsulfanylethylidenecyclohexane?
The canonical SMILES for 1-butylsulfanylethylidenecyclohexane is CCCCSC(C)=C1CCCCC1.
What is the InChIKey of 1-butylsulfanylethylidenecyclohexane?
The InChIKey is WNNARYLJKNVNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-3-4-10-13-11(2)12-8-6-5-7-9-12/h3-10H2,1-2H3.
What are the key properties of 1-butylsulfanylethylidenecyclohexane?
1-butylsulfanylethylidenecyclohexane has a molecular weight of 198.37 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanylethylidenecyclohexane is sourced from PubChem (CID 134932390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).