3-butoxy-2,4,5-trimethylthiophene

C11H18OS — CID 23543097

IUPAC3-butoxy-2,4,5-trimethylthiophene
SMILESCCCCOc1c(C)sc(C)c1C
InChIInChI=1S/C11H18OS/c1-5-6-7-12-11-8(2)9(3)13-10(11)4/h5-7H2,1-4H3
InChIKeyMIHWXWFPBKBJJC-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.85
Rot. Bonds4

About 3-butoxy-2,4,5-trimethylthiophene

3-butoxy-2,4,5-trimethylthiophene (PubChem CID 23543097) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-butoxy-2,4,5-trimethylthiophene.

Molecular Properties

Compound Name3-butoxy-2,4,5-trimethylthiophene
PubChem CID23543097
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name3-butoxy-2,4,5-trimethylthiophene
SMILESCCCCOc1c(C)sc(C)c1C
InChIInChI=1S/C11H18OS/c1-5-6-7-12-11-8(2)9(3)13-10(11)4/h5-7H2,1-4H3
InChIKeyMIHWXWFPBKBJJC-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.85
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-2,4,5-trimethylthiophene?
The IUPAC name of 3-butoxy-2,4,5-trimethylthiophene (CID 23543097) is 3-butoxy-2,4,5-trimethylthiophene.
What is the SMILES notation for 3-butoxy-2,4,5-trimethylthiophene?
The canonical SMILES for 3-butoxy-2,4,5-trimethylthiophene is CCCCOc1c(C)sc(C)c1C.
What is the InChIKey of 3-butoxy-2,4,5-trimethylthiophene?
The InChIKey is MIHWXWFPBKBJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-5-6-7-12-11-8(2)9(3)13-10(11)4/h5-7H2,1-4H3.
What are the key properties of 3-butoxy-2,4,5-trimethylthiophene?
3-butoxy-2,4,5-trimethylthiophene has a molecular weight of 198.33 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2,4,5-trimethylthiophene is sourced from PubChem (CID 23543097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).