2-(1,1-dioxothiolan-3-yl)-4,5-dihydroxypentanoic acid

C9H16O6S — CID 82849518

IUPAC2-(1,1-dioxothiolan-3-yl)-4,5-dihydroxypentanoic acid
SMILESO=C(O)C(CC(O)CO)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O6S/c10-4-7(11)3-8(9(12)13)6-1-2-16(14,15)5-6/h6-8,10-11H,1-5H2,(H,12,13)
InChIKeyDQHDLSXKYIFRIT-UHFFFAOYSA-N
MW252.29 g/mol
LogP-1.13
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-4,5-dihydroxypentanoic acid

2-(1,1-dioxothiolan-3-yl)-4,5-dihydroxypentanoic acid (PubChem CID 82849518) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4,5-dihydroxypentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4,5-dihydroxypentanoic acid
PubChem CID82849518
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4,5-dihydroxypentanoic acid
SMILESO=C(O)C(CC(O)CO)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O6S/c10-4-7(11)3-8(9(12)13)6-1-2-16(14,15)5-6/h6-8,10-11H,1-5H2,(H,12,13)
InChIKeyDQHDLSXKYIFRIT-UHFFFAOYSA-N
XLogP-1.13
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4,5-dihydroxypentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4,5-dihydroxypentanoic acid (CID 82849518) is 2-(1,1-dioxothiolan-3-yl)-4,5-dihydroxypentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4,5-dihydroxypentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4,5-dihydroxypentanoic acid is O=C(O)C(CC(O)CO)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4,5-dihydroxypentanoic acid?
The InChIKey is DQHDLSXKYIFRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S/c10-4-7(11)3-8(9(12)13)6-1-2-16(14,15)5-6/h6-8,10-11H,1-5H2,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4,5-dihydroxypentanoic acid?
2-(1,1-dioxothiolan-3-yl)-4,5-dihydroxypentanoic acid has a molecular weight of 252.29 g/mol, XLogP of -1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4,5-dihydroxypentanoic acid is sourced from PubChem (CID 82849518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).