(1S,5R,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid

C8H12O5S — CID 99111106

IUPAC(1S,5R,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CO)[C@@H]2CS(=O)(=O)C[C@@H]21
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)/t4-,5-,6-,7+/m0/s1
InChIKeyIFJAZPAUUQXABX-ZTYPAOSTSA-N
MW220.25 g/mol
LogP-1.03
Rot. Bonds2

About (1S,5R,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid

(1S,5R,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid (PubChem CID 99111106) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is (1S,5R,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid
PubChem CID99111106
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name(1S,5R,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CO)[C@@H]2CS(=O)(=O)C[C@@H]21
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)/t4-,5-,6-,7+/m0/s1
InChIKeyIFJAZPAUUQXABX-ZTYPAOSTSA-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 (1S,5R,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid with MolForge

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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 (1S,5R,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid?
The IUPAC name of (1S,5R,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid (CID 99111106) is (1S,5R,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid.
What is the SMILES notation for (1S,5R,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid?
The canonical SMILES for (1S,5R,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid is O=C(O)[C@@H]1[C@@H](CO)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (1S,5R,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid?
The InChIKey is IFJAZPAUUQXABX-ZTYPAOSTSA-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)/t4-,5-,6-,7+/m0/s1.
What are the key properties of (1S,5R,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid?
(1S,5R,6R,7R)-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 (1S,5R,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid is sourced from PubChem (CID 99111106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).