1-ethenylidene-3-hexylthiophene

C12H18S — CID 91359807

IUPAC1-ethenylidene-3-hexylthiophene
SMILESC=C=S1C=CC(CCCCCC)=C1
InChIInChI=1S/C12H18S/c1-3-5-6-7-8-12-9-10-13(4-2)11-12/h9-11H,2-3,5-8H2,1H3
InChIKeyHKSKPKGIXZTCAV-UHFFFAOYSA-N
MW194.34 g/mol
LogP4.22
Rot. Bonds5

About 1-ethenylidene-3-hexylthiophene

1-ethenylidene-3-hexylthiophene (PubChem CID 91359807) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 1-ethenylidene-3-hexylthiophene.

Molecular Properties

Compound Name1-ethenylidene-3-hexylthiophene
PubChem CID91359807
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name1-ethenylidene-3-hexylthiophene
SMILESC=C=S1C=CC(CCCCCC)=C1
InChIInChI=1S/C12H18S/c1-3-5-6-7-8-12-9-10-13(4-2)11-12/h9-11H,2-3,5-8H2,1H3
InChIKeyHKSKPKGIXZTCAV-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-methylsulfanyldodec-1-ene
CID 12593926
(Z)-2-methyl-1-methylsulfanyloct-1-ene
CID 100956910
3-Dodecyl-1-ethenylidenethiophene
CID 123893367
Magnesium bromide 3-hexylthiophen-2-ide (1/1/1)
CID 71358086
4-Hexyl-2-thienyllithium
CID 85970345
(Z)-1-methylsulfanyldodec-1-ene
CID 100956908
(Z)-2-methyl-1-methylsulfanyldec-1-ene
CID 132505443
(Z)-1-deuterio-2-methyl-1-methylsulfanyloct-1-ene
CID 134851777
magnesium;3-decyl-2H-thiophen-2-ide;bromide
CID 134947511
magnesium;3,4-dibutyl-2H-thiophen-2-ide;bromide
CID 135077309
(E)-1-methylsulfanyldec-1-ene
CID 12593944
(E)-1-methylsulfanylnon-1-ene
CID 13398995

Frequently Asked Questions

What is the IUPAC name of 1-ethenylidene-3-hexylthiophene?
The IUPAC name of 1-ethenylidene-3-hexylthiophene (CID 91359807) is 1-ethenylidene-3-hexylthiophene.
What is the SMILES notation for 1-ethenylidene-3-hexylthiophene?
The canonical SMILES for 1-ethenylidene-3-hexylthiophene is C=C=S1C=CC(CCCCCC)=C1.
What is the InChIKey of 1-ethenylidene-3-hexylthiophene?
The InChIKey is HKSKPKGIXZTCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-3-5-6-7-8-12-9-10-13(4-2)11-12/h9-11H,2-3,5-8H2,1H3.
What are the key properties of 1-ethenylidene-3-hexylthiophene?
1-ethenylidene-3-hexylthiophene has a molecular weight of 194.34 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylidene-3-hexylthiophene is sourced from PubChem (CID 91359807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).