2,6-bis(3,4-dichlorophenyl)thian-4-one

C17H12Cl4OS — CID 599109

IUPAC2,6-bis(3,4-dichlorophenyl)thian-4-one
SMILESO=C1CC(c2ccc(Cl)c(Cl)c2)SC(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H12Cl4OS/c18-12-3-1-9(5-14(12)20)16-7-11(22)8-17(23-16)10-2-4-13(19)15(21)6-10/h1-6,16-17H,7-8H2
InChIKeyHNHWANVZPIUKQC-UHFFFAOYSA-N
MW406.16 g/mol
LogP7.18
Rot. Bonds2

About 2,6-bis(3,4-dichlorophenyl)thian-4-one

2,6-bis(3,4-dichlorophenyl)thian-4-one (PubChem CID 599109) has the molecular formula C17H12Cl4OS and a molecular weight of 406.16 g/mol. Its IUPAC name is 2,6-bis(3,4-dichlorophenyl)thian-4-one.

Molecular Properties

Compound Name2,6-bis(3,4-dichlorophenyl)thian-4-one
PubChem CID599109
Molecular FormulaC17H12Cl4OS
Molecular Weight406.16 g/mol
Exact Mass403.94
IUPAC Name2,6-bis(3,4-dichlorophenyl)thian-4-one
SMILESO=C1CC(c2ccc(Cl)c(Cl)c2)SC(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H12Cl4OS/c18-12-3-1-9(5-14(12)20)16-7-11(22)8-17(23-16)10-2-4-13(19)15(21)6-10/h1-6,16-17H,7-8H2
InChIKeyHNHWANVZPIUKQC-UHFFFAOYSA-N
XLogP7.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.16
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,4-dichlorophenyl)thian-4-one?
The IUPAC name of 2,6-bis(3,4-dichlorophenyl)thian-4-one (CID 599109) is 2,6-bis(3,4-dichlorophenyl)thian-4-one.
What is the SMILES notation for 2,6-bis(3,4-dichlorophenyl)thian-4-one?
The canonical SMILES for 2,6-bis(3,4-dichlorophenyl)thian-4-one is O=C1CC(c2ccc(Cl)c(Cl)c2)SC(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2,6-bis(3,4-dichlorophenyl)thian-4-one?
The InChIKey is HNHWANVZPIUKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl4OS/c18-12-3-1-9(5-14(12)20)16-7-11(22)8-17(23-16)10-2-4-13(19)15(21)6-10/h1-6,16-17H,7-8H2.
What are the key properties of 2,6-bis(3,4-dichlorophenyl)thian-4-one?
2,6-bis(3,4-dichlorophenyl)thian-4-one has a molecular weight of 406.16 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,4-dichlorophenyl)thian-4-one is sourced from PubChem (CID 599109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).