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

C7H11FN2OS — CID 162690541

IUPAC(2S,5R)-2-(fluoromethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(S)[C@@H]2CC[C@@H](CF)N1C2
InChIInChI=1S/C7H11FN2OS/c8-3-5-1-2-6-4-9(5)7(11)10(6)12/h5-6,12H,1-4H2/t5-,6+/m0/s1
InChIKeyPTDGFRLJAWCDSR-NTSWFWBYSA-N
MW190.24 g/mol
LogP1.07
Rot. Bonds1

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

(2S,5R)-2-(fluoromethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 162690541) has the molecular formula C7H11FN2OS and a molecular weight of 190.24 g/mol. Its IUPAC name is (2S,5R)-2-(fluoromethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-2-(fluoromethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID162690541
Molecular FormulaC7H11FN2OS
Molecular Weight190.24 g/mol
Exact Mass190.06
IUPAC Name(2S,5R)-2-(fluoromethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(S)[C@@H]2CC[C@@H](CF)N1C2
InChIInChI=1S/C7H11FN2OS/c8-3-5-1-2-6-4-9(5)7(11)10(6)12/h5-6,12H,1-4H2/t5-,6+/m0/s1
InChIKeyPTDGFRLJAWCDSR-NTSWFWBYSA-N
XLogP1.07
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-Fluoroazetidin-1-yl)-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 129269350
(3-Fluoroazetidin-1-yl)-(3-iodo-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 129269373
(3-Fluoroazetidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 140929197
(2S,5R)-2-fluoro-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346758
(2R,5R)-2-fluoro-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346774
(2S,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362106
2-Fluoro-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362107
(2S)-2-(fluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362136
(2R,5R)-2-fluoro-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362311
(2S,5R)-6-sulfanyl-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 162690523
(2S,5R)-6-sulfanyl-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 162690528
(2R,5R)-2-fluoro-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 162690529

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(fluoromethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-2-(fluoromethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one (CID 162690541) is (2S,5R)-2-(fluoromethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-2-(fluoromethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-2-(fluoromethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N(S)[C@@H]2CC[C@@H](CF)N1C2.
What is the InChIKey of (2S,5R)-2-(fluoromethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is PTDGFRLJAWCDSR-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H11FN2OS/c8-3-5-1-2-6-4-9(5)7(11)10(6)12/h5-6,12H,1-4H2/t5-,6+/m0/s1.
What are the key properties of (2S,5R)-2-(fluoromethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-2-(fluoromethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 190.24 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(fluoromethyl)-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 162690541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).