3-(4-hydroxyphenyl)-3-methyl-4-[9-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]nonyl]-2,4-dihydrothiochromen-7-ol

C29H39F3O3S2 — CID 22033036

IUPAC3-(4-hydroxyphenyl)-3-methyl-4-[9-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]nonyl]-2,4-dihydrothiochromen-7-ol
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCCCCSCCOCC(F)(F)F
InChIInChI=1S/C29H39F3O3S2/c1-28(22-10-12-23(33)13-11-22)21-37-27-19-24(34)14-15-25(27)26(28)9-7-5-3-2-4-6-8-17-36-18-16-35-20-29(30,31)32/h10-15,19,26,33-34H,2-9,16-18,20-21H2,1H3
InChIKeyOXRMCWNLFFDLRN-UHFFFAOYSA-N
MW556.76 g/mol
LogP8.68
Rot. Bonds15

About 3-(4-hydroxyphenyl)-3-methyl-4-[9-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]nonyl]-2,4-dihydrothiochromen-7-ol

3-(4-hydroxyphenyl)-3-methyl-4-[9-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]nonyl]-2,4-dihydrothiochromen-7-ol (PubChem CID 22033036) has the molecular formula C29H39F3O3S2 and a molecular weight of 556.76 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-methyl-4-[9-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]nonyl]-2,4-dihydrothiochromen-7-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3-methyl-4-[9-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]nonyl]-2,4-dihydrothiochromen-7-ol
PubChem CID22033036
Molecular FormulaC29H39F3O3S2
Molecular Weight556.76 g/mol
Exact Mass556.23
IUPAC Name3-(4-hydroxyphenyl)-3-methyl-4-[9-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]nonyl]-2,4-dihydrothiochromen-7-ol
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCCCCSCCOCC(F)(F)F
InChIInChI=1S/C29H39F3O3S2/c1-28(22-10-12-23(33)13-11-22)21-37-27-19-24(34)14-15-25(27)26(28)9-7-5-3-2-4-6-8-17-36-18-16-35-20-29(30,31)32/h10-15,19,26,33-34H,2-9,16-18,20-21H2,1H3
InChIKeyOXRMCWNLFFDLRN-UHFFFAOYSA-N
XLogP8.68
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.76
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(4-hydroxyphenyl)-3-methyl-4-[9-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]nonyl]-2,4-dihydrothiochromen-7-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-3-methyl-4-[9-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]nonyl]-2,4-dihydrothiochromen-7-ol (CID 22033036) is 3-(4-hydroxyphenyl)-3-methyl-4-[9-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]nonyl]-2,4-dihydrothiochromen-7-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3-methyl-4-[9-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]nonyl]-2,4-dihydrothiochromen-7-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-3-methyl-4-[9-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]nonyl]-2,4-dihydrothiochromen-7-ol is CC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCCCCSCCOCC(F)(F)F.
What is the InChIKey of 3-(4-hydroxyphenyl)-3-methyl-4-[9-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]nonyl]-2,4-dihydrothiochromen-7-ol?
The InChIKey is OXRMCWNLFFDLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3O3S2/c1-28(22-10-12-23(33)13-11-22)21-37-27-19-24(34)14-15-25(27)26(28)9-7-5-3-2-4-6-8-17-36-18-16-35-20-29(30,31)32/h10-15,19,26,33-34H,2-9,16-18,20-21H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-3-methyl-4-[9-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]nonyl]-2,4-dihydrothiochromen-7-ol?
3-(4-hydroxyphenyl)-3-methyl-4-[9-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]nonyl]-2,4-dihydrothiochromen-7-ol has a molecular weight of 556.76 g/mol, XLogP of 8.68, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-3-methyl-4-[9-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]nonyl]-2,4-dihydrothiochromen-7-ol is sourced from PubChem (CID 22033036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).