1,4-dimethylthiophene

C6H8S — CID 138976344

IUPAC1,4-dimethylthiophene
SMILESCC1=C=S(C)C=C1
InChIInChI=1S/C6H8S/c1-6-3-4-7(2)5-6/h3-4H,1-2H3
InChIKeyNKYQFJLOXNIIQS-UHFFFAOYSA-N
MW112.20 g/mol
LogP1.76
Rot. Bonds

About 1,4-dimethylthiophene

1,4-dimethylthiophene (PubChem CID 138976344) has the molecular formula C6H8S and a molecular weight of 112.20 g/mol. Its IUPAC name is 1,4-dimethylthiophene.

Molecular Properties

Compound Name1,4-dimethylthiophene
PubChem CID138976344
Molecular FormulaC6H8S
Molecular Weight112.20 g/mol
Exact Mass112.03
IUPAC Name1,4-dimethylthiophene
SMILESCC1=C=S(C)C=C1
InChIInChI=1S/C6H8S/c1-6-3-4-7(2)5-6/h3-4H,1-2H3
InChIKeyNKYQFJLOXNIIQS-UHFFFAOYSA-N
XLogP1.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylthiophene?
The IUPAC name of 1,4-dimethylthiophene (CID 138976344) is 1,4-dimethylthiophene.
What is the SMILES notation for 1,4-dimethylthiophene?
The canonical SMILES for 1,4-dimethylthiophene is CC1=C=S(C)C=C1.
What is the InChIKey of 1,4-dimethylthiophene?
The InChIKey is NKYQFJLOXNIIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8S/c1-6-3-4-7(2)5-6/h3-4H,1-2H3.
What are the key properties of 1,4-dimethylthiophene?
1,4-dimethylthiophene has a molecular weight of 112.20 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylthiophene is sourced from PubChem (CID 138976344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).