(2R,4S)-4-(3-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione

C13H10ClFN2S — CID 134377020

IUPAC(2R,4S)-4-(3-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESFc1c(Cl)cccc1[C@]12C[C@H]1c1c[nH]c(=S)n1C2
InChIInChI=1S/C13H10ClFN2S/c14-9-3-1-2-7(11(9)15)13-4-8(13)10-5-16-12(18)17(10)6-13/h1-3,5,8H,4,6H2,(H,16,18)/t8-,13+/m0/s1
InChIKeySHTAKHYWLVJHRZ-ISVAXAHUSA-N
MW280.75 g/mol
LogP3.78
Rot. Bonds1

About (2R,4S)-4-(3-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione

(2R,4S)-4-(3-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (PubChem CID 134377020) has the molecular formula C13H10ClFN2S and a molecular weight of 280.75 g/mol. Its IUPAC name is (2R,4S)-4-(3-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.

Molecular Properties

Compound Name(2R,4S)-4-(3-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
PubChem CID134377020
Molecular FormulaC13H10ClFN2S
Molecular Weight280.75 g/mol
Exact Mass280.02
IUPAC Name(2R,4S)-4-(3-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESFc1c(Cl)cccc1[C@]12C[C@H]1c1c[nH]c(=S)n1C2
InChIInChI=1S/C13H10ClFN2S/c14-9-3-1-2-7(11(9)15)13-4-8(13)10-5-16-12(18)17(10)6-13/h1-3,5,8H,4,6H2,(H,16,18)/t8-,13+/m0/s1
InChIKeySHTAKHYWLVJHRZ-ISVAXAHUSA-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 (2R,4S)-4-(3-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The IUPAC name of (2R,4S)-4-(3-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (CID 134377020) is (2R,4S)-4-(3-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.
What is the SMILES notation for (2R,4S)-4-(3-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The canonical SMILES for (2R,4S)-4-(3-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is Fc1c(Cl)cccc1[C@]12C[C@H]1c1c[nH]c(=S)n1C2.
What is the InChIKey of (2R,4S)-4-(3-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The InChIKey is SHTAKHYWLVJHRZ-ISVAXAHUSA-N. The full InChI is InChI=1S/C13H10ClFN2S/c14-9-3-1-2-7(11(9)15)13-4-8(13)10-5-16-12(18)17(10)6-13/h1-3,5,8H,4,6H2,(H,16,18)/t8-,13+/m0/s1.
What are the key properties of (2R,4S)-4-(3-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
(2R,4S)-4-(3-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 (2R,4S)-4-(3-chloro-2-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is sourced from PubChem (CID 134377020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).