2,3,4,5,6-pentachlorocyclohexa-2,4-diene-1-thione;1,2,3-trifluorobenzene

C12H4Cl5F3S — CID 174787444

IUPAC2,3,4,5,6-pentachlorocyclohexa-2,4-diene-1-thione;1,2,3-trifluorobenzene
SMILESFc1cccc(F)c1F.S=C1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl
InChIInChI=1S/C6HCl5S.C6H3F3/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-4-2-1-3-5(8)6(4)9/h4H;1-3H
InChIKeyXFKWHPCTIOCNFL-UHFFFAOYSA-N
MW414.49 g/mol
LogP6.46
Rot. Bonds

About 2,3,4,5,6-pentachlorocyclohexa-2,4-diene-1-thione;1,2,3-trifluorobenzene

2,3,4,5,6-pentachlorocyclohexa-2,4-diene-1-thione;1,2,3-trifluorobenzene (PubChem CID 174787444) has the molecular formula C12H4Cl5F3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2,3,4,5,6-pentachlorocyclohexa-2,4-diene-1-thione;1,2,3-trifluorobenzene.

Molecular Properties

Compound Name2,3,4,5,6-pentachlorocyclohexa-2,4-diene-1-thione;1,2,3-trifluorobenzene
PubChem CID174787444
Molecular FormulaC12H4Cl5F3S
Molecular Weight414.49 g/mol
Exact Mass411.84
IUPAC Name2,3,4,5,6-pentachlorocyclohexa-2,4-diene-1-thione;1,2,3-trifluorobenzene
SMILESFc1cccc(F)c1F.S=C1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl
InChIInChI=1S/C6HCl5S.C6H3F3/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-4-2-1-3-5(8)6(4)9/h4H;1-3H
InChIKeyXFKWHPCTIOCNFL-UHFFFAOYSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentachlorocyclohexa-2,4-diene-1-thione;1,2,3-trifluorobenzene?
The IUPAC name of 2,3,4,5,6-pentachlorocyclohexa-2,4-diene-1-thione;1,2,3-trifluorobenzene (CID 174787444) is 2,3,4,5,6-pentachlorocyclohexa-2,4-diene-1-thione;1,2,3-trifluorobenzene.
What is the SMILES notation for 2,3,4,5,6-pentachlorocyclohexa-2,4-diene-1-thione;1,2,3-trifluorobenzene?
The canonical SMILES for 2,3,4,5,6-pentachlorocyclohexa-2,4-diene-1-thione;1,2,3-trifluorobenzene is Fc1cccc(F)c1F.S=C1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl.
What is the InChIKey of 2,3,4,5,6-pentachlorocyclohexa-2,4-diene-1-thione;1,2,3-trifluorobenzene?
The InChIKey is XFKWHPCTIOCNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl5S.C6H3F3/c7-1-2(8)4(10)6(12)5(11)3(1)9;7-4-2-1-3-5(8)6(4)9/h4H;1-3H.
What are the key properties of 2,3,4,5,6-pentachlorocyclohexa-2,4-diene-1-thione;1,2,3-trifluorobenzene?
2,3,4,5,6-pentachlorocyclohexa-2,4-diene-1-thione;1,2,3-trifluorobenzene has a molecular weight of 414.49 g/mol, XLogP of 6.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentachlorocyclohexa-2,4-diene-1-thione;1,2,3-trifluorobenzene is sourced from PubChem (CID 174787444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).