2-(1,1-dioxothiolan-3-yl)-4-hydroxypentanoic acid

C9H16O5S — CID 79418996

IUPAC2-(1,1-dioxothiolan-3-yl)-4-hydroxypentanoic acid
SMILESCC(O)CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S/c1-6(10)4-8(9(11)12)7-2-3-15(13,14)5-7/h6-8,10H,2-5H2,1H3,(H,11,12)
InChIKeyNKONIVJNJWBURM-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.11
Rot. Bonds4

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

2-(1,1-dioxothiolan-3-yl)-4-hydroxypentanoic acid (PubChem CID 79418996) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-hydroxypentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-hydroxypentanoic acid
PubChem CID79418996
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-hydroxypentanoic acid
SMILESCC(O)CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S/c1-6(10)4-8(9(11)12)7-2-3-15(13,14)5-7/h6-8,10H,2-5H2,1H3,(H,11,12)
InChIKeyNKONIVJNJWBURM-UHFFFAOYSA-N
XLogP-0.11
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-hydroxypentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-hydroxypentanoic acid (CID 79418996) is 2-(1,1-dioxothiolan-3-yl)-4-hydroxypentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-hydroxypentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-hydroxypentanoic acid is CC(O)CC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-hydroxypentanoic acid?
The InChIKey is NKONIVJNJWBURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-6(10)4-8(9(11)12)7-2-3-15(13,14)5-7/h6-8,10H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-hydroxypentanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-hydroxypentanoic acid has a molecular weight of 236.29 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-hydroxypentanoic acid is sourced from PubChem (CID 79418996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).