(1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid

C14H16O6S2 — CID 139090803

IUPAC(1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
SMILESO=C1C[C@H]2SC[C@H](C(=O)O)[C@@H]12.O=C1C[C@H]2SC[C@H](C(=O)O)[C@@H]12
InChIInChI=1S/2C7H8O3S/c2*8-4-1-5-6(4)3(2-11-5)7(9)10/h2*3,5-6H,1-2H2,(H,9,10)/t2*3-,5+,6-/m00/s1
InChIKeyVZTRLWCJLPJCLQ-FYRXAEPMSA-N
MW344.41 g/mol
LogP0.78
Rot. Bonds2

About (1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid

(1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid (PubChem CID 139090803) has the molecular formula C14H16O6S2 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
PubChem CID139090803
Molecular FormulaC14H16O6S2
Molecular Weight344.41 g/mol
Exact Mass344.04
IUPAC Name(1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
SMILESO=C1C[C@H]2SC[C@H](C(=O)O)[C@@H]12.O=C1C[C@H]2SC[C@H](C(=O)O)[C@@H]12
InChIInChI=1S/2C7H8O3S/c2*8-4-1-5-6(4)3(2-11-5)7(9)10/h2*3,5-6H,1-2H2,(H,9,10)/t2*3-,5+,6-/m00/s1
InChIKeyVZTRLWCJLPJCLQ-FYRXAEPMSA-N
XLogP0.78
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-Thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid 3,3-dioxide
CID 139060518

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The IUPAC name of (1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid (CID 139090803) is (1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid.
What is the SMILES notation for (1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The canonical SMILES for (1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid is O=C1C[C@H]2SC[C@H](C(=O)O)[C@@H]12.O=C1C[C@H]2SC[C@H](C(=O)O)[C@@H]12.
What is the InChIKey of (1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The InChIKey is VZTRLWCJLPJCLQ-FYRXAEPMSA-N. The full InChI is InChI=1S/2C7H8O3S/c2*8-4-1-5-6(4)3(2-11-5)7(9)10/h2*3,5-6H,1-2H2,(H,9,10)/t2*3-,5+,6-/m00/s1.
What are the key properties of (1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
(1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid is sourced from PubChem (CID 139090803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).