4,5-dibutyl-2,3-dihydrothiophene

C12H22S — CID 121007950

IUPAC4,5-dibutyl-2,3-dihydrothiophene
SMILESCCCCC1=C(CCCC)SCC1
InChIInChI=1S/C12H22S/c1-3-5-7-11-9-10-13-12(11)8-6-4-2/h3-10H2,1-2H3
InChIKeyKXRSKSYDBVYKPV-UHFFFAOYSA-N
MW198.37 g/mol
LogP4.76
Rot. Bonds6

About 4,5-dibutyl-2,3-dihydrothiophene

4,5-dibutyl-2,3-dihydrothiophene (PubChem CID 121007950) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 4,5-dibutyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name4,5-dibutyl-2,3-dihydrothiophene
PubChem CID121007950
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name4,5-dibutyl-2,3-dihydrothiophene
SMILESCCCCC1=C(CCCC)SCC1
InChIInChI=1S/C12H22S/c1-3-5-7-11-9-10-13-12(11)8-6-4-2/h3-10H2,1-2H3
InChIKeyKXRSKSYDBVYKPV-UHFFFAOYSA-N
XLogP4.76
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 ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,3,4-Tetramethyl-5-methylsulfanylcyclopenta-1,3-diene
CID 14064506
4,5-Dimethyl-2-n-heptyl-3,6-dihydro-2h-thiapyran
CID 15130803
4-Ethyl-5-methyl-2,3-dihydrothiophene
CID 15709709
3-Hexyl-2,5-dihydrothiophene
CID 57702302
3-Hexyl-4-methyl-2,5-dihydrothiophene
CID 57702306
4-Methyl-2-pentyl-2,5-dihydrothiophene
CID 57702316
InChI=1/C8H14S/c1-7-5-3-4-6-8(7)9-2/h3-6H2,1-2H
CID 5325879
3-(4-Methylpent-3-enyl)-2,5-dihydrothiophene
CID 57037159
2-Cyclohexylidenethiolane
CID 11789613
2,4,5-Trimethyl-3,6-dihydro-2H-thiopyran
CID 12792225
5-Tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene
CID 15846890
4,5-Dipropyl-2,3-dihydrothiophene 1-oxide
CID 129751983

Frequently Asked Questions

What is the IUPAC name of 4,5-dibutyl-2,3-dihydrothiophene?
The IUPAC name of 4,5-dibutyl-2,3-dihydrothiophene (CID 121007950) is 4,5-dibutyl-2,3-dihydrothiophene.
What is the SMILES notation for 4,5-dibutyl-2,3-dihydrothiophene?
The canonical SMILES for 4,5-dibutyl-2,3-dihydrothiophene is CCCCC1=C(CCCC)SCC1.
What is the InChIKey of 4,5-dibutyl-2,3-dihydrothiophene?
The InChIKey is KXRSKSYDBVYKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-3-5-7-11-9-10-13-12(11)8-6-4-2/h3-10H2,1-2H3.
What are the key properties of 4,5-dibutyl-2,3-dihydrothiophene?
4,5-dibutyl-2,3-dihydrothiophene has a molecular weight of 198.37 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibutyl-2,3-dihydrothiophene is sourced from PubChem (CID 121007950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).