2-(1,1-dioxothietan-3-yl)acetic acid

C5H8O4S — CID 71669232

IUPAC2-(1,1-dioxothietan-3-yl)acetic acid
SMILESO=C(O)CC1CS(=O)(=O)C1
InChIInChI=1S/C5H8O4S/c6-5(7)1-4-2-10(8,9)3-4/h4H,1-3H2,(H,6,7)
InChIKeyHHHLEQUHLBHPAI-UHFFFAOYSA-N
MW164.18 g/mol
LogP-0.49
Rot. Bonds2

About 2-(1,1-dioxothietan-3-yl)acetic acid

2-(1,1-dioxothietan-3-yl)acetic acid (PubChem CID 71669232) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is 2-(1,1-dioxothietan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothietan-3-yl)acetic acid
PubChem CID71669232
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name2-(1,1-dioxothietan-3-yl)acetic acid
SMILESO=C(O)CC1CS(=O)(=O)C1
InChIInChI=1S/C5H8O4S/c6-5(7)1-4-2-10(8,9)3-4/h4H,1-3H2,(H,6,7)
InChIKeyHHHLEQUHLBHPAI-UHFFFAOYSA-N
XLogP-0.49
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,1-dioxothietan-3-yl)acetic 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

1,1-Dioxo-1lambda6-thiolane-3-carboxylic acid
CID 428044
Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide
CID 1491755
4-Methanesulfonylbutanoic acid
CID 17866982
3-Methanesulfonyl-2-methylpropanoic acid
CID 22142344
1,1-Dioxo-1lambda6-thietane-3-carboxylic acid
CID 24864054
1,1-Dioxo-1lambda6-thietane-2-carboxylic acid
CID 67879598
(R)-1,1-dioxo-1lambda-tetrahydro-3H-thiophene-3-carboxylic acid
CID 7130789
4-Methanesulfonyl-2,2-dimethylbutanoic acid
CID 62740238
2-(3-Fluoropropylsulfonyl)-3-methylbutanoic acid
CID 87340278
2-(Fluoromethyl)-1,1-dioxothietane-2-carboxylic acid
CID 178052665
3-Methanesulfonyl-2-methylbutanoic acid
CID 13952298
4-(Fluoromethylsulfonyl)-2-methylbutanoic acid
CID 84720985

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothietan-3-yl)acetic acid?
The IUPAC name of 2-(1,1-dioxothietan-3-yl)acetic acid (CID 71669232) is 2-(1,1-dioxothietan-3-yl)acetic acid.
What is the SMILES notation for 2-(1,1-dioxothietan-3-yl)acetic acid?
The canonical SMILES for 2-(1,1-dioxothietan-3-yl)acetic acid is O=C(O)CC1CS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothietan-3-yl)acetic acid?
The InChIKey is HHHLEQUHLBHPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c6-5(7)1-4-2-10(8,9)3-4/h4H,1-3H2,(H,6,7).
What are the key properties of 2-(1,1-dioxothietan-3-yl)acetic acid?
2-(1,1-dioxothietan-3-yl)acetic acid has a molecular weight of 164.18 g/mol, XLogP of -0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothietan-3-yl)acetic acid is sourced from PubChem (CID 71669232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).