(2S,4R)-4-(5-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione

C13H10ClFN2S — CID 134377383

IUPAC(2S,4R)-4-(5-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESFc1ccc(Cl)cc1[C@@]12C[C@@H]1c1c[nH]c(=S)n1C2
InChIInChI=1S/C13H10ClFN2S/c14-7-1-2-10(15)8(3-7)13-4-9(13)11-5-16-12(18)17(11)6-13/h1-3,5,9H,4,6H2,(H,16,18)/t9-,13+/m1/s1
InChIKeySYNNBRWBOWQYHL-RNCFNFMXSA-N
MW280.75 g/mol
LogP3.78
Rot. Bonds1

About (2S,4R)-4-(5-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione

(2S,4R)-4-(5-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (PubChem CID 134377383) has the molecular formula C13H10ClFN2S and a molecular weight of 280.75 g/mol. Its IUPAC name is (2S,4R)-4-(5-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.

Molecular Properties

Compound Name(2S,4R)-4-(5-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
PubChem CID134377383
Molecular FormulaC13H10ClFN2S
Molecular Weight280.75 g/mol
Exact Mass280.02
IUPAC Name(2S,4R)-4-(5-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESFc1ccc(Cl)cc1[C@@]12C[C@@H]1c1c[nH]c(=S)n1C2
InChIInChI=1S/C13H10ClFN2S/c14-7-1-2-10(15)8(3-7)13-4-9(13)11-5-16-12(18)17(11)6-13/h1-3,5,9H,4,6H2,(H,16,18)/t9-,13+/m1/s1
InChIKeySYNNBRWBOWQYHL-RNCFNFMXSA-N
XLogP3.78
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(5-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The IUPAC name of (2S,4R)-4-(5-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (CID 134377383) is (2S,4R)-4-(5-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.
What is the SMILES notation for (2S,4R)-4-(5-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The canonical SMILES for (2S,4R)-4-(5-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is Fc1ccc(Cl)cc1[C@@]12C[C@@H]1c1c[nH]c(=S)n1C2.
What is the InChIKey of (2S,4R)-4-(5-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The InChIKey is SYNNBRWBOWQYHL-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H10ClFN2S/c14-7-1-2-10(15)8(3-7)13-4-9(13)11-5-16-12(18)17(11)6-13/h1-3,5,9H,4,6H2,(H,16,18)/t9-,13+/m1/s1.
What are the key properties of (2S,4R)-4-(5-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
(2S,4R)-4-(5-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione has a molecular weight of 280.75 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(5-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is sourced from PubChem (CID 134377383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).