3-[4-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propan-1-ol

C20H20F6O2S — CID 59515995

IUPAC3-[4-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propan-1-ol
SMILESOCCCc1ccc(Sc2ccc(CCCO)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F6O2S/c21-19(22,23)15-11-13(3-1-9-27)5-7-17(15)29-18-8-6-14(4-2-10-28)12-16(18)20(24,25)26/h5-8,11-12,27-28H,1-4,9-10H2
InChIKeySYTWMUKDOSDPAL-UHFFFAOYSA-N
MW438.43 g/mol
LogP5.73
Rot. Bonds8

About 3-[4-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propan-1-ol

3-[4-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 59515995) has the molecular formula C20H20F6O2S and a molecular weight of 438.43 g/mol. Its IUPAC name is 3-[4-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID59515995
Molecular FormulaC20H20F6O2S
Molecular Weight438.43 g/mol
Exact Mass438.11
IUPAC Name3-[4-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propan-1-ol
SMILESOCCCc1ccc(Sc2ccc(CCCO)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F6O2S/c21-19(22,23)15-11-13(3-1-9-27)5-7-17(15)29-18-8-6-14(4-2-10-28)12-16(18)20(24,25)26/h5-8,11-12,27-28H,1-4,9-10H2
InChIKeySYTWMUKDOSDPAL-UHFFFAOYSA-N
XLogP5.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.43
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propan-1-ol with MolForge

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Related Compounds

(1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol
CID 135060806
(1S,2S)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol
CID 135061281
(1S,2R)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol
CID 135061282
(1S,2S)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol
CID 135061759
(2R)-2-fluoro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol
CID 155930875
9-Fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
CID 12699936
1-(Benzenesulfonyl)-1,1,2,2-tetrafluoro-5-phenylpentan-3-ol
CID 122232699
(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-1-ol
CID 12146297
2-(Phenylthio)-5-trifluoromethyl-benzyl alcohol
CID 12223952
10,11-Dihydro-2-trifluoromethyl-dibenzo[b,f]thiepin-10-ol
CID 12223973
3-Butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol
CID 20828972
3-Butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptan-1-ol
CID 21333737

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of 3-[4-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propan-1-ol (CID 59515995) is 3-[4-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for 3-[4-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propan-1-ol is OCCCc1ccc(Sc2ccc(CCCO)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is SYTWMUKDOSDPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6O2S/c21-19(22,23)15-11-13(3-1-9-27)5-7-17(15)29-18-8-6-14(4-2-10-28)12-16(18)20(24,25)26/h5-8,11-12,27-28H,1-4,9-10H2.
What are the key properties of 3-[4-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propan-1-ol?
3-[4-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 438.43 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 59515995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).