5-(butylsulfanylmethyl)thiophene-2-carboxylic acid

C10H14O2S2 — CID 63378333

IUPAC5-(butylsulfanylmethyl)thiophene-2-carboxylic acid
SMILESCCCCSCc1ccc(C(=O)O)s1
InChIInChI=1S/C10H14O2S2/c1-2-3-6-13-7-8-4-5-9(14-8)10(11)12/h4-5H,2-3,6-7H2,1H3,(H,11,12)
InChIKeyIECQNPWCCGRKBI-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.48
Rot. Bonds6

About 5-(butylsulfanylmethyl)thiophene-2-carboxylic acid

5-(butylsulfanylmethyl)thiophene-2-carboxylic acid (PubChem CID 63378333) has the molecular formula C10H14O2S2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 5-(butylsulfanylmethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(butylsulfanylmethyl)thiophene-2-carboxylic acid
PubChem CID63378333
Molecular FormulaC10H14O2S2
Molecular Weight230.35 g/mol
Exact Mass230.04
IUPAC Name5-(butylsulfanylmethyl)thiophene-2-carboxylic acid
SMILESCCCCSCc1ccc(C(=O)O)s1
InChIInChI=1S/C10H14O2S2/c1-2-3-6-13-7-8-4-5-9(14-8)10(11)12/h4-5H,2-3,6-7H2,1H3,(H,11,12)
InChIKeyIECQNPWCCGRKBI-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(butylsulfanylmethyl)thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(butylsulfanylmethyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(butylsulfanylmethyl)thiophene-2-carboxylic acid (CID 63378333) is 5-(butylsulfanylmethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(butylsulfanylmethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(butylsulfanylmethyl)thiophene-2-carboxylic acid is CCCCSCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-(butylsulfanylmethyl)thiophene-2-carboxylic acid?
The InChIKey is IECQNPWCCGRKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S2/c1-2-3-6-13-7-8-4-5-9(14-8)10(11)12/h4-5H,2-3,6-7H2,1H3,(H,11,12).
What are the key properties of 5-(butylsulfanylmethyl)thiophene-2-carboxylic acid?
5-(butylsulfanylmethyl)thiophene-2-carboxylic acid has a molecular weight of 230.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylsulfanylmethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 63378333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).