2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoic acid

C9H16O5S — CID 63166307

IUPAC2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S/c1-6(2)7(8(10)11)9(12)3-4-15(13,14)5-9/h6-7,12H,3-5H2,1-2H3,(H,10,11)
InChIKeyUVDSKYGVEUKISY-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.11
Rot. Bonds3

About 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoic acid

2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoic acid (PubChem CID 63166307) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoic acid
PubChem CID63166307
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C9H16O5S/c1-6(2)7(8(10)11)9(12)3-4-15(13,14)5-9/h6-7,12H,3-5H2,1-2H3,(H,10,11)
InChIKeyUVDSKYGVEUKISY-UHFFFAOYSA-N
XLogP-0.11
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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

Analyze 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoic 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

2-Fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetic acid
CID 79366903
2-(1,1-Dioxothiolan-3-yl)-4-fluorobutanoic acid
CID 80694793
2,2'-(1,1-Dioxidotetrahydrothiophene-3,4-diyl)diacetic acid
CID 3786656
4-Methyl-3-(propan-2-ylsulfonylmethyl)pentanoic acid
CID 58214354
2-Ethyl-1,1-dioxothiolane-3-carboxylic acid
CID 58293939
2-(3-Hydroxy-1,1-dioxidotetrahydrothiophen-3-yl)acetic acid
CID 63166174
tert-Butyl 2-(3-Hydroxy-1,1-dioxidotetrahydrothiophen-3-yl)acetate
CID 115046716
3,3-Dimethyl-2-(1,1,3-trihydroxythiolan-3-yl)butanoic acid
CID 156266647
1-(3-Hydroxy-1,1-dioxothiolan-3-yl)butan-2-one
CID 156281288
2-[(3R)-3-hydroxy-1,1-dioxothiolan-3-yl]acetic acid
CID 175722723
2-[(3R,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid
CID 1398079
2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid
CID 1398080

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoic acid (CID 63166307) is 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)C1(O)CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoic acid?
The InChIKey is UVDSKYGVEUKISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-6(2)7(8(10)11)9(12)3-4-15(13,14)5-9/h6-7,12H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoic acid?
2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoic acid has a molecular weight of 236.29 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 63166307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).