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

C13H10ClFN2S — CID 134377370

IUPAC(4S)-4-(2-chloro-6-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESFc1cccc(Cl)c1[C@]12CC1c1c[nH]c(=S)n1C2
InChIInChI=1S/C13H10ClFN2S/c14-8-2-1-3-9(15)11(8)13-4-7(13)10-5-16-12(18)17(10)6-13/h1-3,5,7H,4,6H2,(H,16,18)/t7?,13-/m0/s1
InChIKeyJKHLATWVFPYIIG-GRSHUZJTSA-N
MW280.75 g/mol
LogP3.78
Rot. Bonds1

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

(4S)-4-(2-chloro-6-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (PubChem CID 134377370) has the molecular formula C13H10ClFN2S and a molecular weight of 280.75 g/mol. Its IUPAC name is (4S)-4-(2-chloro-6-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.

Molecular Properties

Compound Name(4S)-4-(2-chloro-6-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
PubChem CID134377370
Molecular FormulaC13H10ClFN2S
Molecular Weight280.75 g/mol
Exact Mass280.02
IUPAC Name(4S)-4-(2-chloro-6-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESFc1cccc(Cl)c1[C@]12CC1c1c[nH]c(=S)n1C2
InChIInChI=1S/C13H10ClFN2S/c14-8-2-1-3-9(15)11(8)13-4-7(13)10-5-16-12(18)17(10)6-13/h1-3,5,7H,4,6H2,(H,16,18)/t7?,13-/m0/s1
InChIKeyJKHLATWVFPYIIG-GRSHUZJTSA-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'}

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

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

Launch Full Analysis

Related Compounds

(2R,4S)-4-(5-chloro-2-fluorophenyl)-5,5-dideuterio-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 146223595
(4S)-4-(5-chloro-2-fluorophenyl)-9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 134374213
6-(2-chloro-6-fluorophenyl)bicyclo[3.1.0]hexan-6-ol
CID 79330942
3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391419
3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390044
2-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-N-[(3R)-oxolan-3-yl]acetamide
CID 138682680
7-[(2,3,6-trifluorophenyl)methyl]-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 134376955
1-(2-chloro-6-fluorophenyl)-2-methylcyclobutan-1-amine
CID 66431353
3-(2,3-dichlorophenyl)-4-methyl-1H-imidazole-2-thione
CID 81339321
7-chloro-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836216
1-[1-(2-chloro-6-fluorophenyl)cyclopropyl]ethanone
CID 82284313
1-chloro-2,3-difluorobenzene
CID 157449386

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chloro-6-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The IUPAC name of (4S)-4-(2-chloro-6-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (CID 134377370) is (4S)-4-(2-chloro-6-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.
What is the SMILES notation for (4S)-4-(2-chloro-6-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The canonical SMILES for (4S)-4-(2-chloro-6-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is Fc1cccc(Cl)c1[C@]12CC1c1c[nH]c(=S)n1C2.
What is the InChIKey of (4S)-4-(2-chloro-6-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The InChIKey is JKHLATWVFPYIIG-GRSHUZJTSA-N. The full InChI is InChI=1S/C13H10ClFN2S/c14-8-2-1-3-9(15)11(8)13-4-7(13)10-5-16-12(18)17(10)6-13/h1-3,5,7H,4,6H2,(H,16,18)/t7?,13-/m0/s1.
What are the key properties of (4S)-4-(2-chloro-6-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
(4S)-4-(2-chloro-6-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 (4S)-4-(2-chloro-6-fluorophenyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is sourced from PubChem (CID 134377370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).