2,4-dibutyl-2,5-dihydrothiophene

C12H22S — CID 91750810

IUPAC2,4-dibutyl-2,5-dihydrothiophene
SMILESCCCCC1=CC(CCCC)SC1
InChIInChI=1S/C12H22S/c1-3-5-7-11-9-12(13-10-11)8-6-4-2/h9,12H,3-8,10H2,1-2H3
InChIKeyXLEWMXIITDXLON-UHFFFAOYSA-N
MW198.37 g/mol
LogP4.41
Rot. Bonds6

About 2,4-dibutyl-2,5-dihydrothiophene

2,4-dibutyl-2,5-dihydrothiophene (PubChem CID 91750810) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 2,4-dibutyl-2,5-dihydrothiophene.

Molecular Properties

Compound Name2,4-dibutyl-2,5-dihydrothiophene
PubChem CID91750810
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name2,4-dibutyl-2,5-dihydrothiophene
SMILESCCCCC1=CC(CCCC)SC1
InChIInChI=1S/C12H22S/c1-3-5-7-11-9-12(13-10-11)8-6-4-2/h9,12H,3-8,10H2,1-2H3
InChIKeyXLEWMXIITDXLON-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-Octadiene, 3,7-dimethyl-1-(methylthio)-, (2E)-
CID 6442043
2,6-Octadiene, 3,7-dimethyl-1-(methylthio)-, (2Z)-
CID 6442039
Dhwyccuuwkegof-uhfffaoysa-
CID 10920955
(2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene
CID 71498424
(2E,6E)-3,7,11-trimethyl-1-propylsulfanyldodeca-2,6,10-triene
CID 71498425
7-Methyl-1,4-dithiaspiro[4.5]dec-6-ene
CID 11194768
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane
CID 10922282
5-Butyl-2,3-dihydrothiophene
CID 11062496
1-(1-Pentylsulfanylethenyl)cyclohexene
CID 46909681
Farnesyl thioether
CID 53929832
3-Hexyl-2,5-dihydrothiophene
CID 57702302
2-Heptyl-2,5-dihydrothiophene
CID 57702304

Frequently Asked Questions

What is the IUPAC name of 2,4-dibutyl-2,5-dihydrothiophene?
The IUPAC name of 2,4-dibutyl-2,5-dihydrothiophene (CID 91750810) is 2,4-dibutyl-2,5-dihydrothiophene.
What is the SMILES notation for 2,4-dibutyl-2,5-dihydrothiophene?
The canonical SMILES for 2,4-dibutyl-2,5-dihydrothiophene is CCCCC1=CC(CCCC)SC1.
What is the InChIKey of 2,4-dibutyl-2,5-dihydrothiophene?
The InChIKey is XLEWMXIITDXLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-3-5-7-11-9-12(13-10-11)8-6-4-2/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 2,4-dibutyl-2,5-dihydrothiophene?
2,4-dibutyl-2,5-dihydrothiophene has a molecular weight of 198.37 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibutyl-2,5-dihydrothiophene is sourced from PubChem (CID 91750810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).