(5S)-3-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

C6H7NO2S — CID 54476159

IUPAC(5S)-3-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1C[C@@H]2SC(CO)=CN12
InChIInChI=1S/C6H7NO2S/c8-3-4-2-7-5(9)1-6(7)10-4/h2,6,8H,1,3H2/t6-/m0/s1
InChIKeyXLSKKGUFOUYWOC-LURJTMIESA-N
MW157.19 g/mol
LogP0.13
Rot. Bonds1

About (5S)-3-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

(5S)-3-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 54476159) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is (5S)-3-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(5S)-3-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID54476159
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name(5S)-3-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1C[C@@H]2SC(CO)=CN12
InChIInChI=1S/C6H7NO2S/c8-3-4-2-7-5(9)1-6(7)10-4/h2,6,8H,1,3H2/t6-/m0/s1
InChIKeyXLSKKGUFOUYWOC-LURJTMIESA-N
XLogP0.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (5S)-3-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 54476159) is (5S)-3-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (5S)-3-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (5S)-3-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is O=C1C[C@@H]2SC(CO)=CN12.
What is the InChIKey of (5S)-3-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is XLSKKGUFOUYWOC-LURJTMIESA-N. The full InChI is InChI=1S/C6H7NO2S/c8-3-4-2-7-5(9)1-6(7)10-4/h2,6,8H,1,3H2/t6-/m0/s1.
What are the key properties of (5S)-3-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
(5S)-3-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 157.19 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 54476159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).