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

C7H8O3S — CID 102391909

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
InChIInChI=1S/C7H8O3S/c8-4-1-5-6(4)3(2-11-5)7(9)10/h3,5-6H,1-2H2,(H,9,10)/t3-,5+,6-/m0/s1
InChIKeySMSPBCCVSMTEEI-LFRDXLMFSA-N
MW172.20 g/mol
LogP0.39
Rot. Bonds1

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 102391909) has the molecular formula C7H8O3S and a molecular weight of 172.20 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 CID102391909
Molecular FormulaC7H8O3S
Molecular Weight172.20 g/mol
Exact Mass172.02
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
InChIInChI=1S/C7H8O3S/c8-4-1-5-6(4)3(2-11-5)7(9)10/h3,5-6H,1-2H2,(H,9,10)/t3-,5+,6-/m0/s1
InChIKeySMSPBCCVSMTEEI-LFRDXLMFSA-N
XLogP0.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 157191401
(2S)-3-oxothiolane-2-carboxylic acid
CID 70363105
2-(carboxymethyl)-4-oxocyclopentane-1-carboxylic acid
CID 123668596
5-methyl-3-oxothiolane-2-carboxylic acid;yttrium
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2-acetyl-4-oxocyclopentane-1-carboxylic acid
CID 123330818
6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 130002696
(3aS,6R,6aS)-6-hydroxy-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-2-one
CID 10702102
3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid
CID 12882556
(1S,2R,5S)-7-oxo-3-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 124707464
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426

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 102391909) 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.
What is the InChIKey of (1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The InChIKey is SMSPBCCVSMTEEI-LFRDXLMFSA-N. The full InChI is InChI=1S/C7H8O3S/c8-4-1-5-6(4)3(2-11-5)7(9)10/h3,5-6H,1-2H2,(H,9,10)/t3-,5+,6-/m0/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 172.20 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 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 102391909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).