7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid

C8H12O5S — CID 102567556

IUPAC7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid
SMILESO=C(O)C1C(CO)C2CS(=O)(=O)CC21
InChIInChI=1S/C8H12O5S/c9-1-4-5-2-14(12,13)3-6(5)7(4)8(10)11/h4-7,9H,1-3H2,(H,10,11)
InChIKeyIFJAZPAUUQXABX-UHFFFAOYSA-N
MW220.25 g/mol
LogP-1.03
Rot. Bonds2

About 7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid

7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid (PubChem CID 102567556) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is 7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid
PubChem CID102567556
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid
SMILESO=C(O)C1C(CO)C2CS(=O)(=O)CC21
InChIInChI=1S/C8H12O5S/c9-1-4-5-2-14(12,13)3-6(5)7(4)8(10)11/h4-7,9H,1-3H2,(H,10,11)
InChIKeyIFJAZPAUUQXABX-UHFFFAOYSA-N
XLogP-1.03
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic 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

3-Thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 90739456
(1R,5S,6R,7S)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 139060519
dimethyl (1S,5R,6S,7R)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 337655
2,2'-(1,1-Dioxidotetrahydrothiophene-3,4-diyl)diacetic acid
CID 3786656
Dimethyl 3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 3890435
(1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 10082748
dimethyl (1R,5S,6R,7R)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 12914640
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
2-[(3S,4S)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid
CID 7408040
2-(1,1-Dioxothiolan-3-yl)-4-methoxybutanoic acid
CID 61129123
2-(1,1-Dioxothiolan-3-yl)-4-hydroxybutanoic acid
CID 79418757

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid?
The IUPAC name of 7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid (CID 102567556) is 7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid.
What is the SMILES notation for 7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid?
The canonical SMILES for 7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid is O=C(O)C1C(CO)C2CS(=O)(=O)CC21.
What is the InChIKey of 7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid?
The InChIKey is IFJAZPAUUQXABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5S/c9-1-4-5-2-14(12,13)3-6(5)7(4)8(10)11/h4-7,9H,1-3H2,(H,10,11).
What are the key properties of 7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid?
7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid has a molecular weight of 220.25 g/mol, XLogP of -1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid is sourced from PubChem (CID 102567556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).