(5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

C7H9NO2S — CID 131086062

IUPAC(5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESC[C@@H](O)[C@H]1C(=O)N2C=CS[C@@H]12
InChIInChI=1S/C7H9NO2S/c1-4(9)5-6(10)8-2-3-11-7(5)8/h2-5,7,9H,1H3/t4-,5+,7+/m1/s1
InChIKeyKHWTYTSYFWXYQF-ZDLURKLDSA-N
MW171.22 g/mol
LogP0.37
Rot. Bonds1

About (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

(5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 131086062) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID131086062
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name(5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESC[C@@H](O)[C@H]1C(=O)N2C=CS[C@@H]12
InChIInChI=1S/C7H9NO2S/c1-4(9)5-6(10)8-2-3-11-7(5)8/h2-5,7,9H,1H3/t4-,5+,7+/m1/s1
InChIKeyKHWTYTSYFWXYQF-ZDLURKLDSA-N
XLogP0.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one with MolForge

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Related Compounds

(5S)-6-ethyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 22837783
(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-6-carboxylic acid
CID 20668352
methyl (5R)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154446667
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56976889
6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18924817
2-[(5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]acetonitrile
CID 54387053
(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70433055
(5R,6S)-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione
CID 67849636
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11701918
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88726280
(2S,5R,6S)-6-(1-hydroxyethyl)-2,3,3-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70547536
(6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56619098

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 131086062) is (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is C[C@@H](O)[C@H]1C(=O)N2C=CS[C@@H]12.
What is the InChIKey of (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is KHWTYTSYFWXYQF-ZDLURKLDSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-4(9)5-6(10)8-2-3-11-7(5)8/h2-5,7,9H,1H3/t4-,5+,7+/m1/s1.
What are the key properties of (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
(5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 171.22 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 131086062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).