5-(2,2-dimethyl-1-sulfanylpropyl)thiophene-2-carboxylic acid

C10H14O2S2 — CID 87537719

IUPAC5-(2,2-dimethyl-1-sulfanylpropyl)thiophene-2-carboxylic acid
SMILESCC(C)(C)C(S)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H14O2S2/c1-10(2,3)8(13)6-4-5-7(14-6)9(11)12/h4-5,8,13H,1-3H3,(H,11,12)
InChIKeyIXFLXGTWIMJJMB-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.46
Rot. Bonds2

About 5-(2,2-dimethyl-1-sulfanylpropyl)thiophene-2-carboxylic acid

5-(2,2-dimethyl-1-sulfanylpropyl)thiophene-2-carboxylic acid (PubChem CID 87537719) has the molecular formula C10H14O2S2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 5-(2,2-dimethyl-1-sulfanylpropyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethyl-1-sulfanylpropyl)thiophene-2-carboxylic acid
PubChem CID87537719
Molecular FormulaC10H14O2S2
Molecular Weight230.35 g/mol
Exact Mass230.04
IUPAC Name5-(2,2-dimethyl-1-sulfanylpropyl)thiophene-2-carboxylic acid
SMILESCC(C)(C)C(S)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H14O2S2/c1-10(2,3)8(13)6-4-5-7(14-6)9(11)12/h4-5,8,13H,1-3H3,(H,11,12)
InChIKeyIXFLXGTWIMJJMB-UHFFFAOYSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-1-sulfanylpropyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(2,2-dimethyl-1-sulfanylpropyl)thiophene-2-carboxylic acid (CID 87537719) is 5-(2,2-dimethyl-1-sulfanylpropyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethyl-1-sulfanylpropyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethyl-1-sulfanylpropyl)thiophene-2-carboxylic acid is CC(C)(C)C(S)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-(2,2-dimethyl-1-sulfanylpropyl)thiophene-2-carboxylic acid?
The InChIKey is IXFLXGTWIMJJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S2/c1-10(2,3)8(13)6-4-5-7(14-6)9(11)12/h4-5,8,13H,1-3H3,(H,11,12).
What are the key properties of 5-(2,2-dimethyl-1-sulfanylpropyl)thiophene-2-carboxylic acid?
5-(2,2-dimethyl-1-sulfanylpropyl)thiophene-2-carboxylic acid has a molecular weight of 230.35 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-1-sulfanylpropyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 87537719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).