9-[3-(4-fluorophenyl)-7-methoxy-3-methyl-2,4-dihydrothiochromen-4-yl]nonan-1-ol

C26H35FO2S — CID 22033044

IUPAC9-[3-(4-fluorophenyl)-7-methoxy-3-methyl-2,4-dihydrothiochromen-4-yl]nonan-1-ol
SMILESCOc1ccc2c(c1)SCC(C)(c1ccc(F)cc1)C2CCCCCCCCCO
InChIInChI=1S/C26H35FO2S/c1-26(20-11-13-21(27)14-12-20)19-30-25-18-22(29-2)15-16-23(25)24(26)10-8-6-4-3-5-7-9-17-28/h11-16,18,24,28H,3-10,17,19H2,1-2H3
InChIKeyIKPYCYZEOLFKNE-UHFFFAOYSA-N
MW430.63 g/mol
LogP7.09
Rot. Bonds11

About 9-[3-(4-fluorophenyl)-7-methoxy-3-methyl-2,4-dihydrothiochromen-4-yl]nonan-1-ol

9-[3-(4-fluorophenyl)-7-methoxy-3-methyl-2,4-dihydrothiochromen-4-yl]nonan-1-ol (PubChem CID 22033044) has the molecular formula C26H35FO2S and a molecular weight of 430.63 g/mol. Its IUPAC name is 9-[3-(4-fluorophenyl)-7-methoxy-3-methyl-2,4-dihydrothiochromen-4-yl]nonan-1-ol.

Molecular Properties

Compound Name9-[3-(4-fluorophenyl)-7-methoxy-3-methyl-2,4-dihydrothiochromen-4-yl]nonan-1-ol
PubChem CID22033044
Molecular FormulaC26H35FO2S
Molecular Weight430.63 g/mol
Exact Mass430.23
IUPAC Name9-[3-(4-fluorophenyl)-7-methoxy-3-methyl-2,4-dihydrothiochromen-4-yl]nonan-1-ol
SMILESCOc1ccc2c(c1)SCC(C)(c1ccc(F)cc1)C2CCCCCCCCCO
InChIInChI=1S/C26H35FO2S/c1-26(20-11-13-21(27)14-12-20)19-30-25-18-22(29-2)15-16-23(25)24(26)10-8-6-4-3-5-7-9-17-28/h11-16,18,24,28H,3-10,17,19H2,1-2H3
InChIKeyIKPYCYZEOLFKNE-UHFFFAOYSA-N
XLogP7.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-fluorophenyl)-7-methoxy-3-methyl-2,4-dihydrothiochromen-4-yl]nonan-1-ol?
The IUPAC name of 9-[3-(4-fluorophenyl)-7-methoxy-3-methyl-2,4-dihydrothiochromen-4-yl]nonan-1-ol (CID 22033044) is 9-[3-(4-fluorophenyl)-7-methoxy-3-methyl-2,4-dihydrothiochromen-4-yl]nonan-1-ol.
What is the SMILES notation for 9-[3-(4-fluorophenyl)-7-methoxy-3-methyl-2,4-dihydrothiochromen-4-yl]nonan-1-ol?
The canonical SMILES for 9-[3-(4-fluorophenyl)-7-methoxy-3-methyl-2,4-dihydrothiochromen-4-yl]nonan-1-ol is COc1ccc2c(c1)SCC(C)(c1ccc(F)cc1)C2CCCCCCCCCO.
What is the InChIKey of 9-[3-(4-fluorophenyl)-7-methoxy-3-methyl-2,4-dihydrothiochromen-4-yl]nonan-1-ol?
The InChIKey is IKPYCYZEOLFKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FO2S/c1-26(20-11-13-21(27)14-12-20)19-30-25-18-22(29-2)15-16-23(25)24(26)10-8-6-4-3-5-7-9-17-28/h11-16,18,24,28H,3-10,17,19H2,1-2H3.
What are the key properties of 9-[3-(4-fluorophenyl)-7-methoxy-3-methyl-2,4-dihydrothiochromen-4-yl]nonan-1-ol?
9-[3-(4-fluorophenyl)-7-methoxy-3-methyl-2,4-dihydrothiochromen-4-yl]nonan-1-ol has a molecular weight of 430.63 g/mol, XLogP of 7.09, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-fluorophenyl)-7-methoxy-3-methyl-2,4-dihydrothiochromen-4-yl]nonan-1-ol is sourced from PubChem (CID 22033044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).