3-butoxy-4-methylthiophene

C9H14OS — CID 19752050

IUPAC3-butoxy-4-methylthiophene
SMILESCCCCOc1cscc1C
InChIInChI=1S/C9H14OS/c1-3-4-5-10-9-7-11-6-8(9)2/h6-7H,3-5H2,1-2H3
InChIKeyMHKXKQNKNKCYKD-UHFFFAOYSA-N
MW170.28 g/mol
LogP3.24
Rot. Bonds4

About 3-butoxy-4-methylthiophene

3-butoxy-4-methylthiophene (PubChem CID 19752050) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-butoxy-4-methylthiophene.

Molecular Properties

Compound Name3-butoxy-4-methylthiophene
PubChem CID19752050
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name3-butoxy-4-methylthiophene
SMILESCCCCOc1cscc1C
InChIInChI=1S/C9H14OS/c1-3-4-5-10-9-7-11-6-8(9)2/h6-7H,3-5H2,1-2H3
InChIKeyMHKXKQNKNKCYKD-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-methylthiophene?
The IUPAC name of 3-butoxy-4-methylthiophene (CID 19752050) is 3-butoxy-4-methylthiophene.
What is the SMILES notation for 3-butoxy-4-methylthiophene?
The canonical SMILES for 3-butoxy-4-methylthiophene is CCCCOc1cscc1C.
What is the InChIKey of 3-butoxy-4-methylthiophene?
The InChIKey is MHKXKQNKNKCYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-3-4-5-10-9-7-11-6-8(9)2/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-butoxy-4-methylthiophene?
3-butoxy-4-methylthiophene has a molecular weight of 170.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-methylthiophene is sourced from PubChem (CID 19752050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).