3-(4-fluorobutyl)-2-methylthiophene

C9H13FS — CID 90141918

IUPAC3-(4-fluorobutyl)-2-methylthiophene
SMILESCc1sccc1CCCCF
InChIInChI=1S/C9H13FS/c1-8-9(5-7-11-8)4-2-3-6-10/h5,7H,2-4,6H2,1H3
InChIKeyPDOPWOHVAQXXLJ-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.35
Rot. Bonds4

About 3-(4-fluorobutyl)-2-methylthiophene

3-(4-fluorobutyl)-2-methylthiophene (PubChem CID 90141918) has the molecular formula C9H13FS and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-(4-fluorobutyl)-2-methylthiophene.

Molecular Properties

Compound Name3-(4-fluorobutyl)-2-methylthiophene
PubChem CID90141918
Molecular FormulaC9H13FS
Molecular Weight172.27 g/mol
Exact Mass172.07
IUPAC Name3-(4-fluorobutyl)-2-methylthiophene
SMILESCc1sccc1CCCCF
InChIInChI=1S/C9H13FS/c1-8-9(5-7-11-8)4-2-3-6-10/h5,7H,2-4,6H2,1H3
InChIKeyPDOPWOHVAQXXLJ-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4-fluorobutyl)-2-methylthiophene?
The IUPAC name of 3-(4-fluorobutyl)-2-methylthiophene (CID 90141918) is 3-(4-fluorobutyl)-2-methylthiophene.
What is the SMILES notation for 3-(4-fluorobutyl)-2-methylthiophene?
The canonical SMILES for 3-(4-fluorobutyl)-2-methylthiophene is Cc1sccc1CCCCF.
What is the InChIKey of 3-(4-fluorobutyl)-2-methylthiophene?
The InChIKey is PDOPWOHVAQXXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FS/c1-8-9(5-7-11-8)4-2-3-6-10/h5,7H,2-4,6H2,1H3.
What are the key properties of 3-(4-fluorobutyl)-2-methylthiophene?
3-(4-fluorobutyl)-2-methylthiophene has a molecular weight of 172.27 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorobutyl)-2-methylthiophene is sourced from PubChem (CID 90141918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).