3-ethenyl-2,4-dimethyl-1-benzothiophene

C12H12S — CID 145447214

IUPAC3-ethenyl-2,4-dimethyl-1-benzothiophene
SMILESC=Cc1c(C)sc2cccc(C)c12
InChIInChI=1S/C12H12S/c1-4-10-9(3)13-11-7-5-6-8(2)12(10)11/h4-7H,1H2,2-3H3
InChIKeyBEHAIBFCHBQBIK-UHFFFAOYSA-N
MW188.29 g/mol
LogP4.16
Rot. Bonds1

About 3-ethenyl-2,4-dimethyl-1-benzothiophene

3-ethenyl-2,4-dimethyl-1-benzothiophene (PubChem CID 145447214) has the molecular formula C12H12S and a molecular weight of 188.29 g/mol. Its IUPAC name is 3-ethenyl-2,4-dimethyl-1-benzothiophene.

Molecular Properties

Compound Name3-ethenyl-2,4-dimethyl-1-benzothiophene
PubChem CID145447214
Molecular FormulaC12H12S
Molecular Weight188.29 g/mol
Exact Mass188.07
IUPAC Name3-ethenyl-2,4-dimethyl-1-benzothiophene
SMILESC=Cc1c(C)sc2cccc(C)c12
InChIInChI=1S/C12H12S/c1-4-10-9(3)13-11-7-5-6-8(2)12(10)11/h4-7H,1H2,2-3H3
InChIKeyBEHAIBFCHBQBIK-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2,4-dimethyl-1-benzothiophene?
The IUPAC name of 3-ethenyl-2,4-dimethyl-1-benzothiophene (CID 145447214) is 3-ethenyl-2,4-dimethyl-1-benzothiophene.
What is the SMILES notation for 3-ethenyl-2,4-dimethyl-1-benzothiophene?
The canonical SMILES for 3-ethenyl-2,4-dimethyl-1-benzothiophene is C=Cc1c(C)sc2cccc(C)c12.
What is the InChIKey of 3-ethenyl-2,4-dimethyl-1-benzothiophene?
The InChIKey is BEHAIBFCHBQBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12S/c1-4-10-9(3)13-11-7-5-6-8(2)12(10)11/h4-7H,1H2,2-3H3.
What are the key properties of 3-ethenyl-2,4-dimethyl-1-benzothiophene?
3-ethenyl-2,4-dimethyl-1-benzothiophene has a molecular weight of 188.29 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2,4-dimethyl-1-benzothiophene is sourced from PubChem (CID 145447214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).