(6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C6H7NO2S — CID 22840390

IUPAC(6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESO=C1C(O)[C@@H]2SCC=CN12
InChIInChI=1S/C6H7NO2S/c8-4-5(9)7-2-1-3-10-6(4)7/h1-2,4,6,8H,3H2/t4?,6-/m0/s1
InChIKeyQGCFKHAZMQWRSO-RZKHNPSRSA-N
MW157.19 g/mol
LogP-0.22
Rot. Bonds

About (6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 22840390) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is (6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID22840390
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name(6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESO=C1C(O)[C@@H]2SCC=CN12
InChIInChI=1S/C6H7NO2S/c8-4-5(9)7-2-1-3-10-6(4)7/h1-2,4,6,8H,3H2/t4?,6-/m0/s1
InChIKeyQGCFKHAZMQWRSO-RZKHNPSRSA-N
XLogP-0.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 22840390) is (6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is O=C1C(O)[C@@H]2SCC=CN12.
What is the InChIKey of (6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is QGCFKHAZMQWRSO-RZKHNPSRSA-N. The full InChI is InChI=1S/C6H7NO2S/c8-4-5(9)7-2-1-3-10-6(4)7/h1-2,4,6,8H,3H2/t4?,6-/m0/s1.
What are the key properties of (6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 157.19 g/mol, XLogP of -0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 22840390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).