(1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine

C12H13FN2S — CID 71202291

IUPAC(1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine
SMILESNC1=N[C@@]2(c3ccccc3F)C[C@H]2CCS1
InChIInChI=1S/C12H13FN2S/c13-10-4-2-1-3-9(10)12-7-8(12)5-6-16-11(14)15-12/h1-4,8H,5-7H2,(H2,14,15)/t8-,12+/m1/s1
InChIKeyYYMHKGBHRBMMLQ-PELKAZGASA-N
MW236.31 g/mol
LogP2.49
Rot. Bonds1

About (1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine

(1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine (PubChem CID 71202291) has the molecular formula C12H13FN2S and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine.

Molecular Properties

Compound Name(1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine
PubChem CID71202291
Molecular FormulaC12H13FN2S
Molecular Weight236.31 g/mol
Exact Mass236.08
IUPAC Name(1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine
SMILESNC1=N[C@@]2(c3ccccc3F)C[C@H]2CCS1
InChIInChI=1S/C12H13FN2S/c13-10-4-2-1-3-9(10)12-7-8(12)5-6-16-11(14)15-12/h1-4,8H,5-7H2,(H2,14,15)/t8-,12+/m1/s1
InChIKeyYYMHKGBHRBMMLQ-PELKAZGASA-N
XLogP2.49
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine?
The IUPAC name of (1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine (CID 71202291) is (1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine.
What is the SMILES notation for (1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine?
The canonical SMILES for (1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine is NC1=N[C@@]2(c3ccccc3F)C[C@H]2CCS1.
What is the InChIKey of (1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine?
The InChIKey is YYMHKGBHRBMMLQ-PELKAZGASA-N. The full InChI is InChI=1S/C12H13FN2S/c13-10-4-2-1-3-9(10)12-7-8(12)5-6-16-11(14)15-12/h1-4,8H,5-7H2,(H2,14,15)/t8-,12+/m1/s1.
What are the key properties of (1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine?
(1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine has a molecular weight of 236.31 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine is sourced from PubChem (CID 71202291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).