7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene

C24H28F2O2S — CID 164546211

IUPAC7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene
SMILESCCCCCOc1c(C)cc2c(sc3c(F)c(OCC4CCCC4)ccc32)c1F
InChIInChI=1S/C24H28F2O2S/c1-3-4-7-12-27-22-15(2)13-18-17-10-11-19(28-14-16-8-5-6-9-16)20(25)23(17)29-24(18)21(22)26/h10-11,13,16H,3-9,12,14H2,1-2H3
InChIKeyKKLUWSWOTRDNIF-UHFFFAOYSA-N
MW418.55 g/mol
LogP7.78
Rot. Bonds8

About 7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene

7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene (PubChem CID 164546211) has the molecular formula C24H28F2O2S and a molecular weight of 418.55 g/mol. Its IUPAC name is 7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene.

Molecular Properties

Compound Name7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene
PubChem CID164546211
Molecular FormulaC24H28F2O2S
Molecular Weight418.55 g/mol
Exact Mass418.18
IUPAC Name7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene
SMILESCCCCCOc1c(C)cc2c(sc3c(F)c(OCC4CCCC4)ccc32)c1F
InChIInChI=1S/C24H28F2O2S/c1-3-4-7-12-27-22-15(2)13-18-17-10-11-19(28-14-16-8-5-6-9-16)20(25)23(17)29-24(18)21(22)26/h10-11,13,16H,3-9,12,14H2,1-2H3
InChIKeyKKLUWSWOTRDNIF-UHFFFAOYSA-N
XLogP7.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.55
LogP ≤ 57.78
H-Bond Donors ≤ 50
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 7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene?
The IUPAC name of 7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene (CID 164546211) is 7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene.
What is the SMILES notation for 7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene?
The canonical SMILES for 7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene is CCCCCOc1c(C)cc2c(sc3c(F)c(OCC4CCCC4)ccc32)c1F.
What is the InChIKey of 7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene?
The InChIKey is KKLUWSWOTRDNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2O2S/c1-3-4-7-12-27-22-15(2)13-18-17-10-11-19(28-14-16-8-5-6-9-16)20(25)23(17)29-24(18)21(22)26/h10-11,13,16H,3-9,12,14H2,1-2H3.
What are the key properties of 7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene?
7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene has a molecular weight of 418.55 g/mol, XLogP of 7.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene is sourced from PubChem (CID 164546211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).