(1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol

C20H33F3O2S — CID 57170794

IUPAC(1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol
SMILESCCCCCCSC1=C(C(F)(F)F)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCCCC
InChIInChI=1S/C20H33F3O2S/c1-3-5-7-9-13-26-19-16(12-11-15(24)10-8-6-4-2)18(25)14-17(19)20(21,22)23/h11-12,15-16,18,24-25H,3-10,13-14H2,1-2H3/t15-,16-,18+/m0/s1
InChIKeyFQLSXPYIJORLCH-XYJFISCASA-N
MW394.54 g/mol
LogP5.99
Rot. Bonds12

About (1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol

(1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol (PubChem CID 57170794) has the molecular formula C20H33F3O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is (1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol
PubChem CID57170794
Molecular FormulaC20H33F3O2S
Molecular Weight394.54 g/mol
Exact Mass394.22
IUPAC Name(1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol
SMILESCCCCCCSC1=C(C(F)(F)F)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCCCC
InChIInChI=1S/C20H33F3O2S/c1-3-5-7-9-13-26-19-16(12-11-15(24)10-8-6-4-2)18(25)14-17(19)20(21,22)23/h11-12,15-16,18,24-25H,3-10,13-14H2,1-2H3/t15-,16-,18+/m0/s1
InChIKeyFQLSXPYIJORLCH-XYJFISCASA-N
XLogP5.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol with MolForge

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Related Compounds

6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid
CID 18395442
6-[(4R,5S)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]sulfanylhexanoic acid
CID 57183331
(1R,2S)-3-hexylsulfanyl-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol
CID 140404097
ethene;4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol
CID 143813996
4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol
CID 143813997

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol?
The IUPAC name of (1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol (CID 57170794) is (1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol.
What is the SMILES notation for (1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol?
The canonical SMILES for (1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol is CCCCCCSC1=C(C(F)(F)F)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCCCC.
What is the InChIKey of (1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol?
The InChIKey is FQLSXPYIJORLCH-XYJFISCASA-N. The full InChI is InChI=1S/C20H33F3O2S/c1-3-5-7-9-13-26-19-16(12-11-15(24)10-8-6-4-2)18(25)14-17(19)20(21,22)23/h11-12,15-16,18,24-25H,3-10,13-14H2,1-2H3/t15-,16-,18+/m0/s1.
What are the key properties of (1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol?
(1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol has a molecular weight of 394.54 g/mol, XLogP of 5.99, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol is sourced from PubChem (CID 57170794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).