(E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol

C18H17F3OS — CID 102353352

IUPAC(E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol
SMILESCC(O)(/C=C/CSc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3OS/c1-17(22,11-6-12-23-16-9-3-2-4-10-16)14-7-5-8-15(13-14)18(19,20)21/h2-11,13,22H,12H2,1H3/b11-6+
InChIKeyYUCCPMMTDTWLEC-IZZDOVSWSA-N
MW338.39 g/mol
LogP5.26
Rot. Bonds5

About (E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol

(E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol (PubChem CID 102353352) has the molecular formula C18H17F3OS and a molecular weight of 338.39 g/mol. Its IUPAC name is (E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol.

Molecular Properties

Compound Name(E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol
PubChem CID102353352
Molecular FormulaC18H17F3OS
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name(E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol
SMILESCC(O)(/C=C/CSc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3OS/c1-17(22,11-6-12-23-16-9-3-2-4-10-16)14-7-5-8-15(13-14)18(19,20)21/h2-11,13,22H,12H2,1H3/b11-6+
InChIKeyYUCCPMMTDTWLEC-IZZDOVSWSA-N
XLogP5.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.39
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

alpha-Ethyl-alpha-phenyl-3-(trifluoromethyl)benzenemethanol
CID 41870
Rac-1,1,1-trifluoro-2-(4-(o-tolylsulfonyl)phenyl)propan-2-ol
CID 11515715
2-[4-(2-Ethylbenzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 52941221
Rac-1,1,1-trifluoro-2-(4-(phenylsulfonyl)phenyl)propan-2-ol
CID 52944762
Rac-2-(4-(2-tert-butylphenylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 52946104
Rac-1,1,1-trifluoro-2-(4-(2-(trifluoromethyl)phenylsulfonyl)phenyl)propan-2-ol
CID 52949732
Rac-1,1,1-trifluoro-2-(4-(2-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52941220
Rac-1,1,1-trifluoro-2-(4-(4-fluorophenylsulfonyl)phenyl)propan-2-ol
CID 52942397
Rac-1,1,1-trifluoro-2-(4-(2-isopropylphenylsulfonyl)phenyl)propan-2-ol
CID 52945262
Rac-1,1,1-trifluoro-2-(4-(2-(2-hydroxypropan-2-yl)phenylsulfonyl)phenyl)propan-2-ol
CID 52946156
1,1,1,3,3,3-Hexafluoro-2-(4-(p-tolylthio)phenyl)propan-2-ol
CID 52949995
Diphenyl(thiophen-2-yl)methanol
CID 315631

Frequently Asked Questions

What is the IUPAC name of (E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol?
The IUPAC name of (E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol (CID 102353352) is (E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol.
What is the SMILES notation for (E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol?
The canonical SMILES for (E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol is CC(O)(/C=C/CSc1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol?
The InChIKey is YUCCPMMTDTWLEC-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H17F3OS/c1-17(22,11-6-12-23-16-9-3-2-4-10-16)14-7-5-8-15(13-14)18(19,20)21/h2-11,13,22H,12H2,1H3/b11-6+.
What are the key properties of (E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol?
(E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol has a molecular weight of 338.39 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol is sourced from PubChem (CID 102353352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).