2-octyl-2,3-dihydrothiophene

C12H22S — CID 15482765

IUPAC2-octyl-2,3-dihydrothiophene
SMILESCCCCCCCCC1CC=CS1
InChIInChI=1S/C12H22S/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,11-12H,2-7,9-10H2,1H3
InChIKeyINCPKPVQLBYALW-UHFFFAOYSA-N
MW198.37 g/mol
LogP4.76
Rot. Bonds7

About 2-octyl-2,3-dihydrothiophene

2-octyl-2,3-dihydrothiophene (PubChem CID 15482765) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 2-octyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name2-octyl-2,3-dihydrothiophene
PubChem CID15482765
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name2-octyl-2,3-dihydrothiophene
SMILESCCCCCCCCC1CC=CS1
InChIInChI=1S/C12H22S/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,11-12H,2-7,9-10H2,1H3
InChIKeyINCPKPVQLBYALW-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 2-octyl-2,3-dihydrothiophene?
The IUPAC name of 2-octyl-2,3-dihydrothiophene (CID 15482765) is 2-octyl-2,3-dihydrothiophene.
What is the SMILES notation for 2-octyl-2,3-dihydrothiophene?
The canonical SMILES for 2-octyl-2,3-dihydrothiophene is CCCCCCCCC1CC=CS1.
What is the InChIKey of 2-octyl-2,3-dihydrothiophene?
The InChIKey is INCPKPVQLBYALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,11-12H,2-7,9-10H2,1H3.
What are the key properties of 2-octyl-2,3-dihydrothiophene?
2-octyl-2,3-dihydrothiophene has a molecular weight of 198.37 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-2,3-dihydrothiophene is sourced from PubChem (CID 15482765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).