4-(2,5-dimethylthiophen-3-yl)butane-1-sulfonic acid

C10H16O3S2 — CID 121369337

IUPAC4-(2,5-dimethylthiophen-3-yl)butane-1-sulfonic acid
SMILESCc1cc(CCCCS(=O)(=O)O)c(C)s1
InChIInChI=1S/C10H16O3S2/c1-8-7-10(9(2)14-8)5-3-4-6-15(11,12)13/h7H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyFVSSNOLLGXMYNS-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.58
Rot. Bonds5

About 4-(2,5-dimethylthiophen-3-yl)butane-1-sulfonic acid

4-(2,5-dimethylthiophen-3-yl)butane-1-sulfonic acid (PubChem CID 121369337) has the molecular formula C10H16O3S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)butane-1-sulfonic acid
PubChem CID121369337
Molecular FormulaC10H16O3S2
Molecular Weight248.37 g/mol
Exact Mass248.05
IUPAC Name4-(2,5-dimethylthiophen-3-yl)butane-1-sulfonic acid
SMILESCc1cc(CCCCS(=O)(=O)O)c(C)s1
InChIInChI=1S/C10H16O3S2/c1-8-7-10(9(2)14-8)5-3-4-6-15(11,12)13/h7H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyFVSSNOLLGXMYNS-UHFFFAOYSA-N
XLogP2.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)butane-1-sulfonic acid (CID 121369337) is 4-(2,5-dimethylthiophen-3-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)butane-1-sulfonic acid is Cc1cc(CCCCS(=O)(=O)O)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)butane-1-sulfonic acid?
The InChIKey is FVSSNOLLGXMYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S2/c1-8-7-10(9(2)14-8)5-3-4-6-15(11,12)13/h7H,3-6H2,1-2H3,(H,11,12,13).
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)butane-1-sulfonic acid?
4-(2,5-dimethylthiophen-3-yl)butane-1-sulfonic acid has a molecular weight of 248.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)butane-1-sulfonic acid is sourced from PubChem (CID 121369337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).