2-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane

C19H18ClF3OS — CID 118432531

IUPAC2-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
SMILESCC1(c2ccc(Cl)cc2)CC(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C19H18ClF3OS/c1-18(13-5-7-15(20)8-6-13)12-17(9-10-24-18)25-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10,12H2,1H3
InChIKeyMAKBBCCRCZWXSW-UHFFFAOYSA-N
MW386.87 g/mol
LogP6.55
Rot. Bonds3

About 2-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane

2-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane (PubChem CID 118432531) has the molecular formula C19H18ClF3OS and a molecular weight of 386.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
PubChem CID118432531
Molecular FormulaC19H18ClF3OS
Molecular Weight386.87 g/mol
Exact Mass386.07
IUPAC Name2-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
SMILESCC1(c2ccc(Cl)cc2)CC(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C19H18ClF3OS/c1-18(13-5-7-15(20)8-6-13)12-17(9-10-24-18)25-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10,12H2,1H3
InChIKeyMAKBBCCRCZWXSW-UHFFFAOYSA-N
XLogP6.55
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 ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R*,4R*,6S*)-2-(4-Chlorophenyl)-6-((ethylthio)methyl)tetrahydro-4-phenyl-2H-pyran-4-ol
CID 46224073
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(phenylthio)-
CID 3067122
4-[3-[3-Chloro-4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane
CID 19106806
4-{3-[4-(1-Chloroethyl)phenylthio]-5-fluorophenyl}-4-methoxytetrahydropyran
CID 19379931
4-[3-(3-Chloro-4-chloromethylphenylthio)-5-fluorophenyl]-4-methoxytetrahydropyran
CID 19379935
4-[3-(4-Chloromethylphenylthio)-5-fluorophenyl]-4-methoxytetrahydropyran
CID 19379941
4-(3-Benzylsulfanyl-5-fluorophenyl)-4-methoxyoxane
CID 19785595
4-[[2-(4-Chlorophenyl)-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenylsulfanylbenzene
CID 20036696
1-Chloro-4-[1-[[3-(4-fluorophenyl)sulfanylphenyl]methoxy]-2-methylpropan-2-yl]benzene
CID 20247111
4-[3-[4-(Chloromethyl)phenyl]sulfanyl-4-fluorophenyl]-4-methoxyoxane
CID 57152780
4-[3-Fluoro-5-(1-phenylethylsulfanyl)phenyl]-4-methoxyoxane
CID 57199807
4-(3-Benzylsulfanyl-5-fluorophenyl)-4-methoxy-2-methyloxane
CID 67833924

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The IUPAC name of 2-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane (CID 118432531) is 2-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane.
What is the SMILES notation for 2-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The canonical SMILES for 2-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane is CC1(c2ccc(Cl)cc2)CC(Sc2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 2-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The InChIKey is MAKBBCCRCZWXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3OS/c1-18(13-5-7-15(20)8-6-13)12-17(9-10-24-18)25-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10,12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
2-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane has a molecular weight of 386.87 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane is sourced from PubChem (CID 118432531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).