(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H9Cl6NO2S — CID 99951002

IUPAC(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCSc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1
InChIInChI=1S/C16H9Cl6NO2S/c1-26-7-4-2-3-6(5-7)23-12(24)8-9(13(23)25)15(20)11(18)10(17)14(8,19)16(15,21)22/h2-5,8-9H,1H3/t8-,9-,14+,15+/m0/s1
InChIKeyQNLPEBIMOMVAJU-PVFTVIPPSA-N
MW492.04 g/mol
LogP5.36
Rot. Bonds2

About (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 99951002) has the molecular formula C16H9Cl6NO2S and a molecular weight of 492.04 g/mol. Its IUPAC name is (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID99951002
Molecular FormulaC16H9Cl6NO2S
Molecular Weight492.04 g/mol
Exact Mass488.85
IUPAC Name(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCSc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1
InChIInChI=1S/C16H9Cl6NO2S/c1-26-7-4-2-3-6(5-7)23-12(24)8-9(13(23)25)15(20)11(18)10(17)14(8,19)16(15,21)22/h2-5,8-9H,1H3/t8-,9-,14+,15+/m0/s1
InChIKeyQNLPEBIMOMVAJU-PVFTVIPPSA-N
XLogP5.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.04
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98549174
(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99951004
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(4-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98527750
1,7,8,9,10,10-hexachloro-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3127128
(1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 87490857
(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124677661
(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6594857
(1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98492197
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98492201
1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4582880
(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99727206
(1S,2R,6S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10693680

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 99951002) is (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CSc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1.
What is the InChIKey of (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QNLPEBIMOMVAJU-PVFTVIPPSA-N. The full InChI is InChI=1S/C16H9Cl6NO2S/c1-26-7-4-2-3-6(5-7)23-12(24)8-9(13(23)25)15(20)11(18)10(17)14(8,19)16(15,21)22/h2-5,8-9H,1H3/t8-,9-,14+,15+/m0/s1.
What are the key properties of (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 492.04 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 99951002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).