7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene

C32H43F5O2S2 — CID 22033394

IUPAC7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene
SMILESCOc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C32H43F5O2S2/c1-30(24-13-15-25(38-2)16-14-24)23-41-29-22-26(39-3)17-18-27(29)28(30)12-9-7-5-4-6-8-10-20-40-21-11-19-31(33,34)32(35,36)37/h13-18,22,28H,4-12,19-21,23H2,1-3H3
InChIKeyOECBLMUFHVVIKV-UHFFFAOYSA-N
MW618.82 g/mol
LogP10.68
Rot. Bonds17

About 7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene

7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene (PubChem CID 22033394) has the molecular formula C32H43F5O2S2 and a molecular weight of 618.82 g/mol. Its IUPAC name is 7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene.

Molecular Properties

Compound Name7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene
PubChem CID22033394
Molecular FormulaC32H43F5O2S2
Molecular Weight618.82 g/mol
Exact Mass618.26
IUPAC Name7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene
SMILESCOc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C32H43F5O2S2/c1-30(24-13-15-25(38-2)16-14-24)23-41-29-22-26(39-3)17-18-27(29)28(30)12-9-7-5-4-6-8-10-20-40-21-11-19-31(33,34)32(35,36)37/h13-18,22,28H,4-12,19-21,23H2,1-3H3
InChIKeyOECBLMUFHVVIKV-UHFFFAOYSA-N
XLogP10.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene?
The IUPAC name of 7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene (CID 22033394) is 7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene.
What is the SMILES notation for 7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene?
The canonical SMILES for 7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene is COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene?
The InChIKey is OECBLMUFHVVIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F5O2S2/c1-30(24-13-15-25(38-2)16-14-24)23-41-29-22-26(39-3)17-18-27(29)28(30)12-9-7-5-4-6-8-10-20-40-21-11-19-31(33,34)32(35,36)37/h13-18,22,28H,4-12,19-21,23H2,1-3H3.
What are the key properties of 7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene?
7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene has a molecular weight of 618.82 g/mol, XLogP of 10.68, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(4-methoxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrothiochromene is sourced from PubChem (CID 22033394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).