3-(4-methyl-5-oxothiolan-2-yl)pentan-3-ylphosphonic acid

C10H19O4PS — CID 155283939

IUPAC3-(4-methyl-5-oxothiolan-2-yl)pentan-3-ylphosphonic acid
SMILESCCC(CC)(C1CC(C)C(=O)S1)P(=O)(O)O
InChIInChI=1S/C10H19O4PS/c1-4-10(5-2,15(12,13)14)8-6-7(3)9(11)16-8/h7-8H,4-6H2,1-3H3,(H2,12,13,14)
InChIKeyBNOFEKLYCVAEAP-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.39
Rot. Bonds4

About 3-(4-methyl-5-oxothiolan-2-yl)pentan-3-ylphosphonic acid

3-(4-methyl-5-oxothiolan-2-yl)pentan-3-ylphosphonic acid (PubChem CID 155283939) has the molecular formula C10H19O4PS and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(4-methyl-5-oxothiolan-2-yl)pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-(4-methyl-5-oxothiolan-2-yl)pentan-3-ylphosphonic acid
PubChem CID155283939
Molecular FormulaC10H19O4PS
Molecular Weight266.30 g/mol
Exact Mass266.07
IUPAC Name3-(4-methyl-5-oxothiolan-2-yl)pentan-3-ylphosphonic acid
SMILESCCC(CC)(C1CC(C)C(=O)S1)P(=O)(O)O
InChIInChI=1S/C10H19O4PS/c1-4-10(5-2,15(12,13)14)8-6-7(3)9(11)16-8/h7-8H,4-6H2,1-3H3,(H2,12,13,14)
InChIKeyBNOFEKLYCVAEAP-UHFFFAOYSA-N
XLogP2.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-5-oxothiolan-2-yl)pentan-3-ylphosphonic acid?
The IUPAC name of 3-(4-methyl-5-oxothiolan-2-yl)pentan-3-ylphosphonic acid (CID 155283939) is 3-(4-methyl-5-oxothiolan-2-yl)pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-(4-methyl-5-oxothiolan-2-yl)pentan-3-ylphosphonic acid?
The canonical SMILES for 3-(4-methyl-5-oxothiolan-2-yl)pentan-3-ylphosphonic acid is CCC(CC)(C1CC(C)C(=O)S1)P(=O)(O)O.
What is the InChIKey of 3-(4-methyl-5-oxothiolan-2-yl)pentan-3-ylphosphonic acid?
The InChIKey is BNOFEKLYCVAEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O4PS/c1-4-10(5-2,15(12,13)14)8-6-7(3)9(11)16-8/h7-8H,4-6H2,1-3H3,(H2,12,13,14).
What are the key properties of 3-(4-methyl-5-oxothiolan-2-yl)pentan-3-ylphosphonic acid?
3-(4-methyl-5-oxothiolan-2-yl)pentan-3-ylphosphonic acid has a molecular weight of 266.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-5-oxothiolan-2-yl)pentan-3-ylphosphonic acid is sourced from PubChem (CID 155283939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).