1-[(2,6-dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene

C15H8Cl2F6S — CID 2807415

IUPAC1-[(2,6-dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(SCc2c(Cl)cccc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C15H8Cl2F6S/c16-12-2-1-3-13(17)11(12)7-24-10-5-8(14(18,19)20)4-9(6-10)15(21,22)23/h1-6H,7H2
InChIKeyGKMVRGVOPJKAFL-UHFFFAOYSA-N
MW405.19 g/mol
LogP7.32
Rot. Bonds3

About 1-[(2,6-dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene

1-[(2,6-dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 2807415) has the molecular formula C15H8Cl2F6S and a molecular weight of 405.19 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID2807415
Molecular FormulaC15H8Cl2F6S
Molecular Weight405.19 g/mol
Exact Mass403.96
IUPAC Name1-[(2,6-dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(SCc2c(Cl)cccc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C15H8Cl2F6S/c16-12-2-1-3-13(17)11(12)7-24-10-5-8(14(18,19)20)4-9(6-10)15(21,22)23/h1-6H,7H2
InChIKeyGKMVRGVOPJKAFL-UHFFFAOYSA-N
XLogP7.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.19
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[(2,6-dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene (CID 2807415) is 1-[(2,6-dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene is FC(F)(F)c1cc(SCc2c(Cl)cccc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is GKMVRGVOPJKAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F6S/c16-12-2-1-3-13(17)11(12)7-24-10-5-8(14(18,19)20)4-9(6-10)15(21,22)23/h1-6H,7H2.
What are the key properties of 1-[(2,6-dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene?
1-[(2,6-dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 405.19 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 2807415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).