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

C6H10O5S — CID 82401357

IUPAC3-hydroxy-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1CCS(=O)(=O)CC1O
InChIInChI=1S/C6H10O5S/c7-5-3-12(10,11)2-1-4(5)6(8)9/h4-5,7H,1-3H2,(H,8,9)
InChIKeyLTQYDHHYRCTILY-UHFFFAOYSA-N
MW194.21 g/mol
LogP-1.13
Rot. Bonds1

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

3-hydroxy-1,1-dioxothiane-4-carboxylic acid (PubChem CID 82401357) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 3-hydroxy-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-1,1-dioxothiane-4-carboxylic acid
PubChem CID82401357
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name3-hydroxy-1,1-dioxothiane-4-carboxylic acid
SMILESO=C(O)C1CCS(=O)(=O)CC1O
InChIInChI=1S/C6H10O5S/c7-5-3-12(10,11)2-1-4(5)6(8)9/h4-5,7H,1-3H2,(H,8,9)
InChIKeyLTQYDHHYRCTILY-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

2-(4,4-Dioxo-1,4lambda6-oxathian-2-yl)acetic acid
CID 117273724
3-Hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
CID 84811011
3-(1,1-Dioxothian-4-yl)-2-fluoro-3-hydroxypropanoic acid
CID 105502215
Methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate
CID 118175841
Methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate
CID 123164565
4-(Hydroxymethyl)-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 164053316
2-Hydroxy-2-(4-hydroxy-1,1-dioxothian-4-yl)acetic acid
CID 12332032
2-(4-Hydroxy-1,1-dioxo-1lambda6-thian-4-yl)acetic acid
CID 62395825
4-Hydroxy-1,1-dioxothiolane-3-carboxylic acid
CID 65416828
2-(3-Hydroxy-1,1-dioxothian-4-yl)acetic acid
CID 82395415
4-Hydroxy-2-methyl-1,1-dioxothiolane-3-carboxylic acid
CID 82401359
4-Hydroxy-1,1-dioxothiane-3-carboxylic acid
CID 82401360

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 3-hydroxy-1,1-dioxothiane-4-carboxylic acid (CID 82401357) is 3-hydroxy-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 3-hydroxy-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 3-hydroxy-1,1-dioxothiane-4-carboxylic acid is O=C(O)C1CCS(=O)(=O)CC1O.
What is the InChIKey of 3-hydroxy-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is LTQYDHHYRCTILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c7-5-3-12(10,11)2-1-4(5)6(8)9/h4-5,7H,1-3H2,(H,8,9).
What are the key properties of 3-hydroxy-1,1-dioxothiane-4-carboxylic acid?
3-hydroxy-1,1-dioxothiane-4-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 3-hydroxy-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 82401357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).