(2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one

C9H14F2N2O2S — CID 162690547

IUPAC(2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCOCC(F)(F)[C@@H]1CC[C@@H]2CN1C(=O)N2S
InChIInChI=1S/C9H14F2N2O2S/c1-15-5-9(10,11)7-3-2-6-4-12(7)8(14)13(6)16/h6-7,16H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeySDRIOPLZYUOLNY-RQJHMYQMSA-N
MW252.29 g/mol
LogP1.38
Rot. Bonds3

About (2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 162690547) has the molecular formula C9H14F2N2O2S and a molecular weight of 252.29 g/mol. Its IUPAC name is (2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID162690547
Molecular FormulaC9H14F2N2O2S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name(2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCOCC(F)(F)[C@@H]1CC[C@@H]2CN1C(=O)N2S
InChIInChI=1S/C9H14F2N2O2S/c1-15-5-9(10,11)7-3-2-6-4-12(7)8(14)13(6)16/h6-7,16H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeySDRIOPLZYUOLNY-RQJHMYQMSA-N
XLogP1.38
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one (CID 162690547) is (2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one is COCC(F)(F)[C@@H]1CC[C@@H]2CN1C(=O)N2S.
What is the InChIKey of (2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is SDRIOPLZYUOLNY-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14F2N2O2S/c1-15-5-9(10,11)7-3-2-6-4-12(7)8(14)13(6)16/h6-7,16H,2-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of (2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 252.29 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 162690547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).