3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene

C15H16S — CID 174313018

IUPAC3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene
SMILESC=C(C)CC(=C)c1sc2ccccc2c1C
InChIInChI=1S/C15H16S/c1-10(2)9-11(3)15-12(4)13-7-5-6-8-14(13)16-15/h5-8H,1,3,9H2,2,4H3
InChIKeyXDIKCECOUHBSKR-UHFFFAOYSA-N
MW228.36 g/mol
LogP5.19
Rot. Bonds3

About 3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene

3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene (PubChem CID 174313018) has the molecular formula C15H16S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene.

Molecular Properties

Compound Name3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene
PubChem CID174313018
Molecular FormulaC15H16S
Molecular Weight228.36 g/mol
Exact Mass228.10
IUPAC Name3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene
SMILESC=C(C)CC(=C)c1sc2ccccc2c1C
InChIInChI=1S/C15H16S/c1-10(2)9-11(3)15-12(4)13-7-5-6-8-14(13)16-15/h5-8H,1,3,9H2,2,4H3
InChIKeyXDIKCECOUHBSKR-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.36
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene?
The IUPAC name of 3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene (CID 174313018) is 3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene.
What is the SMILES notation for 3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene?
The canonical SMILES for 3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene is C=C(C)CC(=C)c1sc2ccccc2c1C.
What is the InChIKey of 3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene?
The InChIKey is XDIKCECOUHBSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16S/c1-10(2)9-11(3)15-12(4)13-7-5-6-8-14(13)16-15/h5-8H,1,3,9H2,2,4H3.
What are the key properties of 3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene?
3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene has a molecular weight of 228.36 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene is sourced from PubChem (CID 174313018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).