3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol

C31H41F5O2S2 — CID 22033082

IUPAC3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol
SMILESCc1ccccc1C1(C)CSc2cc(O)ccc2C1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C31H41F5O2S2/c1-23-13-9-10-14-26(23)29(2)22-39-28-21-24(37)16-17-25(28)27(29)15-8-6-4-3-5-7-11-19-40(38)20-12-18-30(32,33)31(34,35)36/h9-10,13-14,16-17,21,27,37H,3-8,11-12,15,18-20,22H2,1-2H3
InChIKeyAHPNXXORVXOCCJ-UHFFFAOYSA-N
MW604.79 g/mol
LogP9.70
Rot. Bonds15

About 3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol

3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol (PubChem CID 22033082) has the molecular formula C31H41F5O2S2 and a molecular weight of 604.79 g/mol. Its IUPAC name is 3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol.

Molecular Properties

Compound Name3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol
PubChem CID22033082
Molecular FormulaC31H41F5O2S2
Molecular Weight604.79 g/mol
Exact Mass604.25
IUPAC Name3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol
SMILESCc1ccccc1C1(C)CSc2cc(O)ccc2C1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C31H41F5O2S2/c1-23-13-9-10-14-26(23)29(2)22-39-28-21-24(37)16-17-25(28)27(29)15-8-6-4-3-5-7-11-19-40(38)20-12-18-30(32,33)31(34,35)36/h9-10,13-14,16-17,21,27,37H,3-8,11-12,15,18-20,22H2,1-2H3
InChIKeyAHPNXXORVXOCCJ-UHFFFAOYSA-N
XLogP9.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.79
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol?
The IUPAC name of 3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol (CID 22033082) is 3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol.
What is the SMILES notation for 3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol?
The canonical SMILES for 3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol is Cc1ccccc1C1(C)CSc2cc(O)ccc2C1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol?
The InChIKey is AHPNXXORVXOCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F5O2S2/c1-23-13-9-10-14-26(23)29(2)22-39-28-21-24(37)16-17-25(28)27(29)15-8-6-4-3-5-7-11-19-40(38)20-12-18-30(32,33)31(34,35)36/h9-10,13-14,16-17,21,27,37H,3-8,11-12,15,18-20,22H2,1-2H3.
What are the key properties of 3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol?
3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol has a molecular weight of 604.79 g/mol, XLogP of 9.70, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol is sourced from PubChem (CID 22033082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).