3-acetylsulfanylbutanoylphosphonic acid

C6H11O5PS — CID 18944917

IUPAC3-acetylsulfanylbutanoylphosphonic acid
SMILESCC(=O)SC(C)CC(=O)P(=O)(O)O
InChIInChI=1S/C6H11O5PS/c1-4(13-5(2)7)3-6(8)12(9,10)11/h4H,3H2,1-2H3,(H2,9,10,11)
InChIKeyBCNZQUCGBLELTM-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.75
Rot. Bonds4

About 3-acetylsulfanylbutanoylphosphonic acid

3-acetylsulfanylbutanoylphosphonic acid (PubChem CID 18944917) has the molecular formula C6H11O5PS and a molecular weight of 226.19 g/mol. Its IUPAC name is 3-acetylsulfanylbutanoylphosphonic acid.

Molecular Properties

Compound Name3-acetylsulfanylbutanoylphosphonic acid
PubChem CID18944917
Molecular FormulaC6H11O5PS
Molecular Weight226.19 g/mol
Exact Mass226.01
IUPAC Name3-acetylsulfanylbutanoylphosphonic acid
SMILESCC(=O)SC(C)CC(=O)P(=O)(O)O
InChIInChI=1S/C6H11O5PS/c1-4(13-5(2)7)3-6(8)12(9,10)11/h4H,3H2,1-2H3,(H2,9,10,11)
InChIKeyBCNZQUCGBLELTM-UHFFFAOYSA-N
XLogP0.75
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-acetylsulfanylbutanoylphosphonic acid with MolForge

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

Launch Full Analysis

Related Compounds

hexyl 3-acetylsulfanylbutanoate
CID 87907665
S-(6-methylhept-5-en-2-yl) ethanethioate
CID 10559479
S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate
CID 23596792
3-prop-2-enylhex-5-enoylphosphonic acid
CID 87462460
butan-2-ylphosphonic acid;phosphonoformic acid
CID 159567547
(2S)-2-acetylsulfanylpropanoic acid
CID 10920663
1-acetylsulfanylethyl(dimethyl)azanium
CID 173300468
4-propan-2-ylsulfanylpentan-2-one
CID 64726666
methyl-(2-methyl-3-oxobutyl)phosphinic acid
CID 59235819
methyl-(2-methyl-3-oxobutoxy)phosphinic acid
CID 89028754
(18-oxo-18-phosphonooctadecanoyl)phosphonic acid
CID 19008747
S-(3-methyl-4-oxobutan-2-yl) ethanethioate
CID 130026344

Frequently Asked Questions

What is the IUPAC name of 3-acetylsulfanylbutanoylphosphonic acid?
The IUPAC name of 3-acetylsulfanylbutanoylphosphonic acid (CID 18944917) is 3-acetylsulfanylbutanoylphosphonic acid.
What is the SMILES notation for 3-acetylsulfanylbutanoylphosphonic acid?
The canonical SMILES for 3-acetylsulfanylbutanoylphosphonic acid is CC(=O)SC(C)CC(=O)P(=O)(O)O.
What is the InChIKey of 3-acetylsulfanylbutanoylphosphonic acid?
The InChIKey is BCNZQUCGBLELTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O5PS/c1-4(13-5(2)7)3-6(8)12(9,10)11/h4H,3H2,1-2H3,(H2,9,10,11).
What are the key properties of 3-acetylsulfanylbutanoylphosphonic acid?
3-acetylsulfanylbutanoylphosphonic acid has a molecular weight of 226.19 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylsulfanylbutanoylphosphonic acid is sourced from PubChem (CID 18944917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).