3-prop-2-enylsulfanylthiophene-2-carboxylic acid

C8H8O2S2 — CID 2767041

IUPAC3-prop-2-enylsulfanylthiophene-2-carboxylic acid
SMILESC=CCSc1ccsc1C(=O)O
InChIInChI=1S/C8H8O2S2/c1-2-4-11-6-3-5-12-7(6)8(9)10/h2-3,5H,1,4H2,(H,9,10)
InChIKeyGJGJMWCIHKMMMG-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.72
Rot. Bonds4

About 3-prop-2-enylsulfanylthiophene-2-carboxylic acid

3-prop-2-enylsulfanylthiophene-2-carboxylic acid (PubChem CID 2767041) has the molecular formula C8H8O2S2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-prop-2-enylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-prop-2-enylsulfanylthiophene-2-carboxylic acid
PubChem CID2767041
Molecular FormulaC8H8O2S2
Molecular Weight200.28 g/mol
Exact Mass200.00
IUPAC Name3-prop-2-enylsulfanylthiophene-2-carboxylic acid
SMILESC=CCSc1ccsc1C(=O)O
InChIInChI=1S/C8H8O2S2/c1-2-4-11-6-3-5-12-7(6)8(9)10/h2-3,5H,1,4H2,(H,9,10)
InChIKeyGJGJMWCIHKMMMG-UHFFFAOYSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 3-prop-2-enylsulfanylthiophene-2-carboxylic acid (CID 2767041) is 3-prop-2-enylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-prop-2-enylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 3-prop-2-enylsulfanylthiophene-2-carboxylic acid is C=CCSc1ccsc1C(=O)O.
What is the InChIKey of 3-prop-2-enylsulfanylthiophene-2-carboxylic acid?
The InChIKey is GJGJMWCIHKMMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S2/c1-2-4-11-6-3-5-12-7(6)8(9)10/h2-3,5H,1,4H2,(H,9,10).
What are the key properties of 3-prop-2-enylsulfanylthiophene-2-carboxylic acid?
3-prop-2-enylsulfanylthiophene-2-carboxylic acid has a molecular weight of 200.28 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 2767041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).