2,3,3-trimethyl-1-(3-methylsulfanylbutyl)cyclohexene

C14H26S — CID 57119932

IUPAC2,3,3-trimethyl-1-(3-methylsulfanylbutyl)cyclohexene
SMILESCSC(C)CCC1=C(C)C(C)(C)CCC1
InChIInChI=1S/C14H26S/c1-11(15-5)8-9-13-7-6-10-14(3,4)12(13)2/h11H,6-10H2,1-5H3
InChIKeyZUFPXPWKEALQDP-UHFFFAOYSA-N
MW226.43 g/mol
LogP5.04
Rot. Bonds4

About 2,3,3-trimethyl-1-(3-methylsulfanylbutyl)cyclohexene

2,3,3-trimethyl-1-(3-methylsulfanylbutyl)cyclohexene (PubChem CID 57119932) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is 2,3,3-trimethyl-1-(3-methylsulfanylbutyl)cyclohexene.

Molecular Properties

Compound Name2,3,3-trimethyl-1-(3-methylsulfanylbutyl)cyclohexene
PubChem CID57119932
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name2,3,3-trimethyl-1-(3-methylsulfanylbutyl)cyclohexene
SMILESCSC(C)CCC1=C(C)C(C)(C)CCC1
InChIInChI=1S/C14H26S/c1-11(15-5)8-9-13-7-6-10-14(3,4)12(13)2/h11H,6-10H2,1-5H3
InChIKeyZUFPXPWKEALQDP-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-1-(3-methylsulfanylbutyl)cyclohexene?
The IUPAC name of 2,3,3-trimethyl-1-(3-methylsulfanylbutyl)cyclohexene (CID 57119932) is 2,3,3-trimethyl-1-(3-methylsulfanylbutyl)cyclohexene.
What is the SMILES notation for 2,3,3-trimethyl-1-(3-methylsulfanylbutyl)cyclohexene?
The canonical SMILES for 2,3,3-trimethyl-1-(3-methylsulfanylbutyl)cyclohexene is CSC(C)CCC1=C(C)C(C)(C)CCC1.
What is the InChIKey of 2,3,3-trimethyl-1-(3-methylsulfanylbutyl)cyclohexene?
The InChIKey is ZUFPXPWKEALQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S/c1-11(15-5)8-9-13-7-6-10-14(3,4)12(13)2/h11H,6-10H2,1-5H3.
What are the key properties of 2,3,3-trimethyl-1-(3-methylsulfanylbutyl)cyclohexene?
2,3,3-trimethyl-1-(3-methylsulfanylbutyl)cyclohexene has a molecular weight of 226.43 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-1-(3-methylsulfanylbutyl)cyclohexene is sourced from PubChem (CID 57119932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).