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

C14H26S — CID 142323394

IUPAC3,4-dibutyl-2,5-dimethyl-2,3-dihydrothiophene
SMILESCCCCC1=C(C)SC(C)C1CCCC
InChIInChI=1S/C14H26S/c1-5-7-9-13-11(3)15-12(4)14(13)10-8-6-2/h11,13H,5-10H2,1-4H3
InChIKeyDBACHFAXRXXNMB-UHFFFAOYSA-N
MW226.43 g/mol
LogP5.39
Rot. Bonds6

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

3,4-dibutyl-2,5-dimethyl-2,3-dihydrothiophene (PubChem CID 142323394) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is 3,4-dibutyl-2,5-dimethyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name3,4-dibutyl-2,5-dimethyl-2,3-dihydrothiophene
PubChem CID142323394
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name3,4-dibutyl-2,5-dimethyl-2,3-dihydrothiophene
SMILESCCCCC1=C(C)SC(C)C1CCCC
InChIInChI=1S/C14H26S/c1-5-7-9-13-11(3)15-12(4)14(13)10-8-6-2/h11,13H,5-10H2,1-4H3
InChIKeyDBACHFAXRXXNMB-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.43
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-2,5-dimethyl-2,3-dihydrothiophene?
The IUPAC name of 3,4-dibutyl-2,5-dimethyl-2,3-dihydrothiophene (CID 142323394) is 3,4-dibutyl-2,5-dimethyl-2,3-dihydrothiophene.
What is the SMILES notation for 3,4-dibutyl-2,5-dimethyl-2,3-dihydrothiophene?
The canonical SMILES for 3,4-dibutyl-2,5-dimethyl-2,3-dihydrothiophene is CCCCC1=C(C)SC(C)C1CCCC.
What is the InChIKey of 3,4-dibutyl-2,5-dimethyl-2,3-dihydrothiophene?
The InChIKey is DBACHFAXRXXNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S/c1-5-7-9-13-11(3)15-12(4)14(13)10-8-6-2/h11,13H,5-10H2,1-4H3.
What are the key properties of 3,4-dibutyl-2,5-dimethyl-2,3-dihydrothiophene?
3,4-dibutyl-2,5-dimethyl-2,3-dihydrothiophene has a molecular weight of 226.43 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-2,5-dimethyl-2,3-dihydrothiophene is sourced from PubChem (CID 142323394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).