[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

C14H14BrF2NOS — CID 126486662

IUPAC[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESCC1=N[C@](CF)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(CO)S1
InChIInChI=1S/C14H14BrF2NOS/c1-8-18-14(6-16,12-5-13(12,7-19)20-8)10-4-9(15)2-3-11(10)17/h2-4,12,19H,5-7H2,1H3/t12-,13-,14-/m1/s1
InChIKeyVHXWHFITVKJHOZ-MGPQQGTHSA-N
MW362.24 g/mol
LogP3.67
Rot. Bonds3

About [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (PubChem CID 126486662) has the molecular formula C14H14BrF2NOS and a molecular weight of 362.24 g/mol. Its IUPAC name is [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
PubChem CID126486662
Molecular FormulaC14H14BrF2NOS
Molecular Weight362.24 g/mol
Exact Mass360.99
IUPAC Name[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESCC1=N[C@](CF)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(CO)S1
InChIInChI=1S/C14H14BrF2NOS/c1-8-18-14(6-16,12-5-13(12,7-19)20-8)10-4-9(15)2-3-11(10)17/h2-4,12,19H,5-7H2,1H3/t12-,13-,14-/m1/s1
InChIKeyVHXWHFITVKJHOZ-MGPQQGTHSA-N
XLogP3.67
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The IUPAC name of [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (CID 126486662) is [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.
What is the SMILES notation for [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The canonical SMILES for [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is CC1=N[C@](CF)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(CO)S1.
What is the InChIKey of [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The InChIKey is VHXWHFITVKJHOZ-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H14BrF2NOS/c1-8-18-14(6-16,12-5-13(12,7-19)20-8)10-4-9(15)2-3-11(10)17/h2-4,12,19H,5-7H2,1H3/t12-,13-,14-/m1/s1.
What are the key properties of [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol has a molecular weight of 362.24 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is sourced from PubChem (CID 126486662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).