2-methylprop-1-ene;3-phosphonothiophene-2-carboxylic acid

C9H13O5PS — CID 174548060

IUPAC2-methylprop-1-ene;3-phosphonothiophene-2-carboxylic acid
SMILESC=C(C)C.O=C(O)c1sccc1P(=O)(O)O
InChIInChI=1S/C5H5O5PS.C4H8/c6-5(7)4-3(1-2-12-4)11(8,9)10;1-4(2)3/h1-2H,(H,6,7)(H2,8,9,10);1H2,2-3H3
InChIKeySCBLBHJRVDUKEJ-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.83
Rot. Bonds2

About 2-methylprop-1-ene;3-phosphonothiophene-2-carboxylic acid

2-methylprop-1-ene;3-phosphonothiophene-2-carboxylic acid (PubChem CID 174548060) has the molecular formula C9H13O5PS and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-methylprop-1-ene;3-phosphonothiophene-2-carboxylic acid.

Molecular Properties

Compound Name2-methylprop-1-ene;3-phosphonothiophene-2-carboxylic acid
PubChem CID174548060
Molecular FormulaC9H13O5PS
Molecular Weight264.24 g/mol
Exact Mass264.02
IUPAC Name2-methylprop-1-ene;3-phosphonothiophene-2-carboxylic acid
SMILESC=C(C)C.O=C(O)c1sccc1P(=O)(O)O
InChIInChI=1S/C5H5O5PS.C4H8/c6-5(7)4-3(1-2-12-4)11(8,9)10;1-4(2)3/h1-2H,(H,6,7)(H2,8,9,10);1H2,2-3H3
InChIKeySCBLBHJRVDUKEJ-UHFFFAOYSA-N
XLogP1.83
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylprop-1-ene;3-phosphonothiophene-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 2-methylprop-1-ene;3-phosphonothiophene-2-carboxylic acid?
The IUPAC name of 2-methylprop-1-ene;3-phosphonothiophene-2-carboxylic acid (CID 174548060) is 2-methylprop-1-ene;3-phosphonothiophene-2-carboxylic acid.
What is the SMILES notation for 2-methylprop-1-ene;3-phosphonothiophene-2-carboxylic acid?
The canonical SMILES for 2-methylprop-1-ene;3-phosphonothiophene-2-carboxylic acid is C=C(C)C.O=C(O)c1sccc1P(=O)(O)O.
What is the InChIKey of 2-methylprop-1-ene;3-phosphonothiophene-2-carboxylic acid?
The InChIKey is SCBLBHJRVDUKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5O5PS.C4H8/c6-5(7)4-3(1-2-12-4)11(8,9)10;1-4(2)3/h1-2H,(H,6,7)(H2,8,9,10);1H2,2-3H3.
What are the key properties of 2-methylprop-1-ene;3-phosphonothiophene-2-carboxylic acid?
2-methylprop-1-ene;3-phosphonothiophene-2-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-ene;3-phosphonothiophene-2-carboxylic acid is sourced from PubChem (CID 174548060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).