2-(4-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfanyloxane

C19H18ClF3OS — CID 118432508

IUPAC2-(4-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
SMILESCc1cc(Cl)ccc1C1CC(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C19H18ClF3OS/c1-12-9-14(20)5-6-17(12)18-11-16(7-8-24-18)25-15-4-2-3-13(10-15)19(21,22)23/h2-6,9-10,16,18H,7-8,11H2,1H3
InChIKeyXBGVPFABHAKELI-UHFFFAOYSA-N
MW386.87 g/mol
LogP6.68
Rot. Bonds3

About 2-(4-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfanyloxane

2-(4-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfanyloxane (PubChem CID 118432508) has the molecular formula C19H18ClF3OS and a molecular weight of 386.87 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfanyloxane.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
PubChem CID118432508
Molecular FormulaC19H18ClF3OS
Molecular Weight386.87 g/mol
Exact Mass386.07
IUPAC Name2-(4-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
SMILESCc1cc(Cl)ccc1C1CC(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C19H18ClF3OS/c1-12-9-14(20)5-6-17(12)18-11-16(7-8-24-18)25-15-4-2-3-13(10-15)19(21,22)23/h2-6,9-10,16,18H,7-8,11H2,1H3
InChIKeyXBGVPFABHAKELI-UHFFFAOYSA-N
XLogP6.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.87
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The IUPAC name of 2-(4-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfanyloxane (CID 118432508) is 2-(4-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfanyloxane.
What is the SMILES notation for 2-(4-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The canonical SMILES for 2-(4-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfanyloxane is Cc1cc(Cl)ccc1C1CC(Sc2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 2-(4-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The InChIKey is XBGVPFABHAKELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3OS/c1-12-9-14(20)5-6-17(12)18-11-16(7-8-24-18)25-15-4-2-3-13(10-15)19(21,22)23/h2-6,9-10,16,18H,7-8,11H2,1H3.
What are the key properties of 2-(4-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
2-(4-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfanyloxane has a molecular weight of 386.87 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfanyloxane is sourced from PubChem (CID 118432508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).