(6S)-3-methyl-3-pentoxy-5-thia-1-azabicyclo[4.2.0]octan-8-one

C12H21NO2S — CID 70598485

IUPAC(6S)-3-methyl-3-pentoxy-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESCCCCCOC1(C)CS[C@H]2CC(=O)N2C1
InChIInChI=1S/C12H21NO2S/c1-3-4-5-6-15-12(2)8-13-10(14)7-11(13)16-9-12/h11H,3-9H2,1-2H3/t11-,12?/m0/s1
InChIKeyNUSYROSIUHQCCL-PXYINDEMSA-N
MW243.37 g/mol
LogP2.26
Rot. Bonds5

About (6S)-3-methyl-3-pentoxy-5-thia-1-azabicyclo[4.2.0]octan-8-one

(6S)-3-methyl-3-pentoxy-5-thia-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 70598485) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is (6S)-3-methyl-3-pentoxy-5-thia-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(6S)-3-methyl-3-pentoxy-5-thia-1-azabicyclo[4.2.0]octan-8-one
PubChem CID70598485
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name(6S)-3-methyl-3-pentoxy-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESCCCCCOC1(C)CS[C@H]2CC(=O)N2C1
InChIInChI=1S/C12H21NO2S/c1-3-4-5-6-15-12(2)8-13-10(14)7-11(13)16-9-12/h11H,3-9H2,1-2H3/t11-,12?/m0/s1
InChIKeyNUSYROSIUHQCCL-PXYINDEMSA-N
XLogP2.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-methyl-3-pentoxy-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (6S)-3-methyl-3-pentoxy-5-thia-1-azabicyclo[4.2.0]octan-8-one (CID 70598485) is (6S)-3-methyl-3-pentoxy-5-thia-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (6S)-3-methyl-3-pentoxy-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (6S)-3-methyl-3-pentoxy-5-thia-1-azabicyclo[4.2.0]octan-8-one is CCCCCOC1(C)CS[C@H]2CC(=O)N2C1.
What is the InChIKey of (6S)-3-methyl-3-pentoxy-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is NUSYROSIUHQCCL-PXYINDEMSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-3-4-5-6-15-12(2)8-13-10(14)7-11(13)16-9-12/h11H,3-9H2,1-2H3/t11-,12?/m0/s1.
What are the key properties of (6S)-3-methyl-3-pentoxy-5-thia-1-azabicyclo[4.2.0]octan-8-one?
(6S)-3-methyl-3-pentoxy-5-thia-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 243.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-methyl-3-pentoxy-5-thia-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 70598485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).