(8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C16H14F3NO2S — CID 90720303

IUPAC(8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)C1CC2C[C@@H]1S
InChIInChI=1S/C16H14F3NO2S/c17-16(18,19)8-2-1-3-9(6-8)20-14(21)12-7-4-10(11(23)5-7)13(12)15(20)22/h1-3,6-7,10-11,21-23H,4-5H2/t7?,10?,11-/m0/s1
InChIKeyDDRKGNAHGLVRFR-KKOQCAIRSA-N
MW341.35 g/mol
LogP4.18
Rot. Bonds1

About (8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

(8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 90720303) has the molecular formula C16H14F3NO2S and a molecular weight of 341.35 g/mol. Its IUPAC name is (8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID90720303
Molecular FormulaC16H14F3NO2S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name(8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)C1CC2C[C@@H]1S
InChIInChI=1S/C16H14F3NO2S/c17-16(18,19)8-2-1-3-9(6-8)20-14(21)12-7-4-10(11(23)5-7)13(12)15(20)22/h1-3,6-7,10-11,21-23H,4-5H2/t7?,10?,11-/m0/s1
InChIKeyDDRKGNAHGLVRFR-KKOQCAIRSA-N
XLogP4.18
TPSA45.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54116784
(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54254440
4-[3-(Trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
CID 90696552
(1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90733532
(2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-ene-3,5-dione
CID 90779704
4-[3,5-Bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90786958
(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol
CID 90856034
(1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol
CID 90870517
4-[3-(Trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol
CID 90886486
(1S,7R)-4-[4-amino-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90909788
4-(4-Fluoro-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90909999
(1S,7R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90917925

Frequently Asked Questions

What is the IUPAC name of (8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of (8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 90720303) is (8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for (8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for (8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is Oc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)C1CC2C[C@@H]1S.
What is the InChIKey of (8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is DDRKGNAHGLVRFR-KKOQCAIRSA-N. The full InChI is InChI=1S/C16H14F3NO2S/c17-16(18,19)8-2-1-3-9(6-8)20-14(21)12-7-4-10(11(23)5-7)13(12)15(20)22/h1-3,6-7,10-11,21-23H,4-5H2/t7?,10?,11-/m0/s1.
What are the key properties of (8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
(8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 341.35 g/mol, XLogP of 4.18, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 90720303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).