3-methyl-5-phosphanylthiophene-2-carboxylic acid

C6H7O2PS — CID 58094814

IUPAC3-methyl-5-phosphanylthiophene-2-carboxylic acid
SMILESCc1cc(P)sc1C(=O)O
InChIInChI=1S/C6H7O2PS/c1-3-2-4(9)10-5(3)6(7)8/h2H,9H2,1H3,(H,7,8)
InChIKeyJTQWXTGHFFYDKA-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.26
Rot. Bonds1

About 3-methyl-5-phosphanylthiophene-2-carboxylic acid

3-methyl-5-phosphanylthiophene-2-carboxylic acid (PubChem CID 58094814) has the molecular formula C6H7O2PS and a molecular weight of 174.16 g/mol. Its IUPAC name is 3-methyl-5-phosphanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-phosphanylthiophene-2-carboxylic acid
PubChem CID58094814
Molecular FormulaC6H7O2PS
Molecular Weight174.16 g/mol
Exact Mass173.99
IUPAC Name3-methyl-5-phosphanylthiophene-2-carboxylic acid
SMILESCc1cc(P)sc1C(=O)O
InChIInChI=1S/C6H7O2PS/c1-3-2-4(9)10-5(3)6(7)8/h2H,9H2,1H3,(H,7,8)
InChIKeyJTQWXTGHFFYDKA-UHFFFAOYSA-N
XLogP1.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-phosphanylthiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-phosphanylthiophene-2-carboxylic acid (CID 58094814) is 3-methyl-5-phosphanylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-phosphanylthiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-phosphanylthiophene-2-carboxylic acid is Cc1cc(P)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-phosphanylthiophene-2-carboxylic acid?
The InChIKey is JTQWXTGHFFYDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7O2PS/c1-3-2-4(9)10-5(3)6(7)8/h2H,9H2,1H3,(H,7,8).
What are the key properties of 3-methyl-5-phosphanylthiophene-2-carboxylic acid?
3-methyl-5-phosphanylthiophene-2-carboxylic acid has a molecular weight of 174.16 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phosphanylthiophene-2-carboxylic acid is sourced from PubChem (CID 58094814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).