1-chloro-4-[(Z)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylethenyl]sulfanyl-2-(trifluoromethyl)benzene

C16H8Cl2F6S2 — CID 166447062

IUPAC1-chloro-4-[(Z)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylethenyl]sulfanyl-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(S/C=C\Sc2ccc(Cl)c(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C16H8Cl2F6S2/c17-13-3-1-9(7-11(13)15(19,20)21)25-5-6-26-10-2-4-14(18)12(8-10)16(22,23)24/h1-8H/b6-5-
InChIKeySPEUMFAXFUVJSR-WAYWQWQTSA-N
MW449.27 g/mol
LogP8.39
Rot. Bonds4

About 1-chloro-4-[(Z)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylethenyl]sulfanyl-2-(trifluoromethyl)benzene

1-chloro-4-[(Z)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylethenyl]sulfanyl-2-(trifluoromethyl)benzene (PubChem CID 166447062) has the molecular formula C16H8Cl2F6S2 and a molecular weight of 449.27 g/mol. Its IUPAC name is 1-chloro-4-[(Z)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylethenyl]sulfanyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-[(Z)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylethenyl]sulfanyl-2-(trifluoromethyl)benzene
PubChem CID166447062
Molecular FormulaC16H8Cl2F6S2
Molecular Weight449.27 g/mol
Exact Mass447.93
IUPAC Name1-chloro-4-[(Z)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylethenyl]sulfanyl-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(S/C=C\Sc2ccc(Cl)c(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C16H8Cl2F6S2/c17-13-3-1-9(7-11(13)15(19,20)21)25-5-6-26-10-2-4-14(18)12(8-10)16(22,23)24/h1-8H/b6-5-
InChIKeySPEUMFAXFUVJSR-WAYWQWQTSA-N
XLogP8.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.27
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(Z)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylethenyl]sulfanyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-4-[(Z)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylethenyl]sulfanyl-2-(trifluoromethyl)benzene (CID 166447062) is 1-chloro-4-[(Z)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylethenyl]sulfanyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-4-[(Z)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylethenyl]sulfanyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-4-[(Z)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylethenyl]sulfanyl-2-(trifluoromethyl)benzene is FC(F)(F)c1cc(S/C=C\Sc2ccc(Cl)c(C(F)(F)F)c2)ccc1Cl.
What is the InChIKey of 1-chloro-4-[(Z)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylethenyl]sulfanyl-2-(trifluoromethyl)benzene?
The InChIKey is SPEUMFAXFUVJSR-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H8Cl2F6S2/c17-13-3-1-9(7-11(13)15(19,20)21)25-5-6-26-10-2-4-14(18)12(8-10)16(22,23)24/h1-8H/b6-5-.
What are the key properties of 1-chloro-4-[(Z)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylethenyl]sulfanyl-2-(trifluoromethyl)benzene?
1-chloro-4-[(Z)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylethenyl]sulfanyl-2-(trifluoromethyl)benzene has a molecular weight of 449.27 g/mol, XLogP of 8.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(Z)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylethenyl]sulfanyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 166447062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).