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

C18H17F3OS — CID 134930760

IUPAC(E,2S)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol
SMILESC[C@](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+/t17-/m0/s1
InChIKeyYUCCPMMTDTWLEC-CEUCYRDJSA-N
MW338.39 g/mol
LogP5.26
Rot. Bonds5

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

(E,2S)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol (PubChem CID 134930760) has the molecular formula C18H17F3OS and a molecular weight of 338.39 g/mol. Its IUPAC name is (E,2S)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol.

Molecular Properties

Compound Name(E,2S)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol
PubChem CID134930760
Molecular FormulaC18H17F3OS
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name(E,2S)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol
SMILESC[C@](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+/t17-/m0/s1
InChIKeyYUCCPMMTDTWLEC-CEUCYRDJSA-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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Frequently Asked Questions

What is the IUPAC name of (E,2S)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol?
The IUPAC name of (E,2S)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol (CID 134930760) is (E,2S)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol.
What is the SMILES notation for (E,2S)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol?
The canonical SMILES for (E,2S)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol is C[C@](O)(/C=C/CSc1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E,2S)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol?
The InChIKey is YUCCPMMTDTWLEC-CEUCYRDJSA-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+/t17-/m0/s1.
What are the key properties of (E,2S)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol?
(E,2S)-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,2S)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol is sourced from PubChem (CID 134930760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).