(6S)-1-ethyl-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid

C8H10O3S — CID 66902441

IUPAC(6S)-1-ethyl-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC12SCC(=O)C1[C@H]2C(=O)O
InChIInChI=1S/C8H10O3S/c1-2-8-5(4(9)3-12-8)6(8)7(10)11/h5-6H,2-3H2,1H3,(H,10,11)/t5?,6-,8?/m0/s1
InChIKeyUOTFXAZOPXGRSZ-PIJYJLRNSA-N
MW186.23 g/mol
LogP0.78
Rot. Bonds2

About (6S)-1-ethyl-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid

(6S)-1-ethyl-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 66902441) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is (6S)-1-ethyl-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-1-ethyl-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID66902441
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name(6S)-1-ethyl-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC12SCC(=O)C1[C@H]2C(=O)O
InChIInChI=1S/C8H10O3S/c1-2-8-5(4(9)3-12-8)6(8)7(10)11/h5-6H,2-3H2,1H3,(H,10,11)/t5?,6-,8?/m0/s1
InChIKeyUOTFXAZOPXGRSZ-PIJYJLRNSA-N
XLogP0.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-ethyl-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (6S)-1-ethyl-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid (CID 66902441) is (6S)-1-ethyl-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (6S)-1-ethyl-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (6S)-1-ethyl-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid is CCC12SCC(=O)C1[C@H]2C(=O)O.
What is the InChIKey of (6S)-1-ethyl-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is UOTFXAZOPXGRSZ-PIJYJLRNSA-N. The full InChI is InChI=1S/C8H10O3S/c1-2-8-5(4(9)3-12-8)6(8)7(10)11/h5-6H,2-3H2,1H3,(H,10,11)/t5?,6-,8?/m0/s1.
What are the key properties of (6S)-1-ethyl-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
(6S)-1-ethyl-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 186.23 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-ethyl-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 66902441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).