3-butyl-4-prop-2-enylthiophene

C11H16S — CID 139649678

IUPAC3-butyl-4-prop-2-enylthiophene
SMILESC=CCc1cscc1CCCC
InChIInChI=1S/C11H16S/c1-3-5-7-11-9-12-8-10(11)6-4-2/h4,8-9H,2-3,5-7H2,1H3
InChIKeyKRNROLFJJJNCPQ-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.82
Rot. Bonds5

About 3-butyl-4-prop-2-enylthiophene

3-butyl-4-prop-2-enylthiophene (PubChem CID 139649678) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is 3-butyl-4-prop-2-enylthiophene.

Molecular Properties

Compound Name3-butyl-4-prop-2-enylthiophene
PubChem CID139649678
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name3-butyl-4-prop-2-enylthiophene
SMILESC=CCc1cscc1CCCC
InChIInChI=1S/C11H16S/c1-3-5-7-11-9-12-8-10(11)6-4-2/h4,8-9H,2-3,5-7H2,1H3
InChIKeyKRNROLFJJJNCPQ-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.82
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

1-butyl-2-prop-2-enylbenzene
CID 18786435
3,4-didecylthiophene
CID 21200004
4-butylthiophene-3-thiol
CID 86122597
2-butyl-1-methyl-3-prop-2-enylbenzene
CID 173148760
3-methyl-4-octylthiophene
CID 22052993
(E)-3-(4-butylthiophen-3-yl)prop-2-enal
CID 10702998
4-pentyl-5-prop-2-enyl-1H-pyrazole
CID 174864439
3-bromo-4-heptylthiophene
CID 130384503
1-prop-2-enyl-2-propylbenzene
CID 12585186
3,4-bis(3-ethylheptyl)thiophene
CID 134458192
2,6-dihexyl-4-prop-2-enylphenol
CID 19799403
3,4-bis(4-decan-4-yloxybutyl)thiophene
CID 67519549

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-prop-2-enylthiophene?
The IUPAC name of 3-butyl-4-prop-2-enylthiophene (CID 139649678) is 3-butyl-4-prop-2-enylthiophene.
What is the SMILES notation for 3-butyl-4-prop-2-enylthiophene?
The canonical SMILES for 3-butyl-4-prop-2-enylthiophene is C=CCc1cscc1CCCC.
What is the InChIKey of 3-butyl-4-prop-2-enylthiophene?
The InChIKey is KRNROLFJJJNCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-3-5-7-11-9-12-8-10(11)6-4-2/h4,8-9H,2-3,5-7H2,1H3.
What are the key properties of 3-butyl-4-prop-2-enylthiophene?
3-butyl-4-prop-2-enylthiophene has a molecular weight of 180.32 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-prop-2-enylthiophene is sourced from PubChem (CID 139649678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).