3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene

C15H24S — CID 164597149

IUPAC3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene
SMILESCC1=C(CCC2=CCSC2)C(C)(C)CCC1
InChIInChI=1S/C15H24S/c1-12-5-4-9-15(2,3)14(12)7-6-13-8-10-16-11-13/h8H,4-7,9-11H2,1-3H3
InChIKeyPPIXEEONLDNRSX-UHFFFAOYSA-N
MW236.42 g/mol
LogP4.97
Rot. Bonds3

About 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene

3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene (PubChem CID 164597149) has the molecular formula C15H24S and a molecular weight of 236.42 g/mol. Its IUPAC name is 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene.

Molecular Properties

Compound Name3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene
PubChem CID164597149
Molecular FormulaC15H24S
Molecular Weight236.42 g/mol
Exact Mass236.16
IUPAC Name3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene
SMILESCC1=C(CCC2=CCSC2)C(C)(C)CCC1
InChIInChI=1S/C15H24S/c1-12-5-4-9-15(2,3)14(12)7-6-13-8-10-16-11-13/h8H,4-7,9-11H2,1-3H3
InChIKeyPPIXEEONLDNRSX-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.42
LogP ≤ 54.97
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 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene?
The IUPAC name of 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene (CID 164597149) is 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene.
What is the SMILES notation for 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene?
The canonical SMILES for 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene is CC1=C(CCC2=CCSC2)C(C)(C)CCC1.
What is the InChIKey of 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene?
The InChIKey is PPIXEEONLDNRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24S/c1-12-5-4-9-15(2,3)14(12)7-6-13-8-10-16-11-13/h8H,4-7,9-11H2,1-3H3.
What are the key properties of 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene?
3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene has a molecular weight of 236.42 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene is sourced from PubChem (CID 164597149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).