4-hydroxy-1,1-dioxothiane-3-carboxylic acid

C6H10O5S — CID 82401360

IUPAC4-hydroxy-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCC1O
InChIInChI=1S/C6H10O5S/c7-5-1-2-12(10,11)3-4(5)6(8)9/h4-5,7H,1-3H2,(H,8,9)
InChIKeyPYKSKTFZYCNRNZ-UHFFFAOYSA-N
MW194.21 g/mol
LogP-1.13
Rot. Bonds1

About 4-hydroxy-1,1-dioxothiane-3-carboxylic acid

4-hydroxy-1,1-dioxothiane-3-carboxylic acid (PubChem CID 82401360) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 4-hydroxy-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1,1-dioxothiane-3-carboxylic acid
PubChem CID82401360
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name4-hydroxy-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCC1O
InChIInChI=1S/C6H10O5S/c7-5-1-2-12(10,11)3-4(5)6(8)9/h4-5,7H,1-3H2,(H,8,9)
InChIKeyPYKSKTFZYCNRNZ-UHFFFAOYSA-N
XLogP-1.13
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1,1-dioxothiane-3-carboxylic acid
CID 84772401
1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
CID 84806569
4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid
CID 84814525
4-fluoro-1,1-dioxothiolane-3-carboxylic acid
CID 83854510
2-[(1,1-dioxothiolan-3-yl)methylamino]cyclobutane-1-carboxylic acid
CID 103242606
1-(1,1-dioxothiolan-3-yl)-4-methylpiperidine-2-carboxylic acid
CID 114426723
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid
CID 66235755
3-[(1,1-dioxothiolane-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66032305
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
(1R,2S,4R,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylic acid
CID 68905410

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 4-hydroxy-1,1-dioxothiane-3-carboxylic acid (CID 82401360) is 4-hydroxy-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-1,1-dioxothiane-3-carboxylic acid is O=C(O)C1CS(=O)(=O)CCC1O.
What is the InChIKey of 4-hydroxy-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is PYKSKTFZYCNRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c7-5-1-2-12(10,11)3-4(5)6(8)9/h4-5,7H,1-3H2,(H,8,9).
What are the key properties of 4-hydroxy-1,1-dioxothiane-3-carboxylic acid?
4-hydroxy-1,1-dioxothiane-3-carboxylic acid has a molecular weight of 194.21 g/mol, XLogP of -1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 82401360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).