(E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol

C18H17F3O2S — CID 102074978

IUPAC(E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol
SMILESCOc1ccc(C(O)/C(=C\C(F)(F)F)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C18H17F3O2S/c1-12-3-9-15(10-4-12)24-16(11-18(19,20)21)17(22)13-5-7-14(23-2)8-6-13/h3-11,17,22H,1-2H3/b16-11+
InChIKeyQNVKVXLSOIHNFK-LFIBNONCSA-N
MW354.39 g/mol
LogP5.28
Rot. Bonds5

About (E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol

(E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol (PubChem CID 102074978) has the molecular formula C18H17F3O2S and a molecular weight of 354.39 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol
PubChem CID102074978
Molecular FormulaC18H17F3O2S
Molecular Weight354.39 g/mol
Exact Mass354.09
IUPAC Name(E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol
SMILESCOc1ccc(C(O)/C(=C\C(F)(F)F)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C18H17F3O2S/c1-12-3-9-15(10-4-12)24-16(11-18(19,20)21)17(22)13-5-7-14(23-2)8-6-13/h3-11,17,22H,1-2H3/b16-11+
InChIKeyQNVKVXLSOIHNFK-LFIBNONCSA-N
XLogP5.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.39
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene
CID 102074972
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
(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
(Z)-2-chloro-1-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-ol
CID 46204129
1-(113C)methoxy-4-methylbenzene
CID 166176950
1-methoxy-4-[3,3,3-trifluoro-1-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)prop-1-enyl]sulfanylbenzene
CID 100949288
S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 797266
1-[bromo-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 51340411
S-(4-methylphenyl) N-(4-methoxyphenyl)carbamothioate
CID 56840073
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
1-hydroxy-1-(4-methoxyphenyl)propan-2-one
CID 10080999
1-methoxy-4-methylbenzene tritetrafluoroborate
CID 175186018

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol?
The IUPAC name of (E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol (CID 102074978) is (E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol.
What is the SMILES notation for (E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol?
The canonical SMILES for (E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol is COc1ccc(C(O)/C(=C\C(F)(F)F)Sc2ccc(C)cc2)cc1.
What is the InChIKey of (E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol?
The InChIKey is QNVKVXLSOIHNFK-LFIBNONCSA-N. The full InChI is InChI=1S/C18H17F3O2S/c1-12-3-9-15(10-4-12)24-16(11-18(19,20)21)17(22)13-5-7-14(23-2)8-6-13/h3-11,17,22H,1-2H3/b16-11+.
What are the key properties of (E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol?
(E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol has a molecular weight of 354.39 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylbut-2-en-1-ol is sourced from PubChem (CID 102074978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).