1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene

C18H14F6O2S2 — CID 100949288

IUPAC1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene
SMILESCOc1ccc(SC(Sc2ccc(OC)cc2)=C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H14F6O2S2/c1-25-11-3-7-13(8-4-11)27-16(15(17(19,20)21)18(22,23)24)28-14-9-5-12(26-2)6-10-14/h3-10H,1-2H3
InChIKeyMEYKYPGCZMQQAX-UHFFFAOYSA-N
MW440.43 g/mol
LogP6.92
Rot. Bonds6

About 1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene

1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene (PubChem CID 100949288) has the molecular formula C18H14F6O2S2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene
PubChem CID100949288
Molecular FormulaC18H14F6O2S2
Molecular Weight440.43 g/mol
Exact Mass440.03
IUPAC Name1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene
SMILESCOc1ccc(SC(Sc2ccc(OC)cc2)=C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H14F6O2S2/c1-25-11-3-7-13(8-4-11)27-16(15(17(19,20)21)18(22,23)24)28-14-9-5-12(26-2)6-10-14/h3-10H,1-2H3
InChIKeyMEYKYPGCZMQQAX-UHFFFAOYSA-N
XLogP6.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)sulfanyl-4,4-dimethylpent-2-enoic acid
CID 57315982
1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene
CID 102466577
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
1-methoxy-4-[(E)-2-(4-methoxyphenyl)sulfanyl-1,2-diphenylethenyl]sulfanylbenzene
CID 14909159
1-methoxy-4-[(Z)-1,1,1-trifluoro-3-(4-methoxyphenyl)but-2-en-2-yl]benzene
CID 10958235
1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene
CID 101381812
1,4-bis[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzene
CID 88568102
(Z)-1,2-bis[(4-methoxyphenyl)sulfanyl]ethene-1,2-dithiolate;(Z)-1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiolate;nickel
CID 58219140
1,1,1-trifluoro-3-methoxy-3,3-bis(4-methoxyphenyl)propan-2-one
CID 101453821
(E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol
CID 102074978
1-[ethoxy(difluoro)methyl]-4-methoxybenzene
CID 102488284
S-(4-methoxyphenyl) 2-aminobenzenecarbothioate
CID 102448989

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene?
The IUPAC name of 1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene (CID 100949288) is 1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene.
What is the SMILES notation for 1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene?
The canonical SMILES for 1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene is COc1ccc(SC(Sc2ccc(OC)cc2)=C(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene?
The InChIKey is MEYKYPGCZMQQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O2S2/c1-25-11-3-7-13(8-4-11)27-16(15(17(19,20)21)18(22,23)24)28-14-9-5-12(26-2)6-10-14/h3-10H,1-2H3.
What are the key properties of 1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene?
1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene has a molecular weight of 440.43 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene is sourced from PubChem (CID 100949288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).