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

C6H9NO2S — CID 54574729

IUPAC(5S)-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1C[C@@H]2SCC(CO)N12
InChIInChI=1S/C6H9NO2S/c8-2-4-3-10-6-1-5(9)7(4)6/h4,6,8H,1-3H2/t4?,6-/m0/s1
InChIKeyZZTLZRCYIZWQJX-RZKHNPSRSA-N
MW159.21 g/mol
LogP-0.35
Rot. Bonds1

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

(5S)-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 54574729) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is (5S)-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(5S)-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID54574729
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name(5S)-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1C[C@@H]2SCC(CO)N12
InChIInChI=1S/C6H9NO2S/c8-2-4-3-10-6-1-5(9)7(4)6/h4,6,8H,1-3H2/t4?,6-/m0/s1
InChIKeyZZTLZRCYIZWQJX-RZKHNPSRSA-N
XLogP-0.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (5S)-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 54574729) is (5S)-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (5S)-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (5S)-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is O=C1C[C@@H]2SCC(CO)N12.
What is the InChIKey of (5S)-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is ZZTLZRCYIZWQJX-RZKHNPSRSA-N. The full InChI is InChI=1S/C6H9NO2S/c8-2-4-3-10-6-1-5(9)7(4)6/h4,6,8H,1-3H2/t4?,6-/m0/s1.
What are the key properties of (5S)-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(5S)-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 159.21 g/mol, XLogP of -0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(hydroxymethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 54574729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).