3-butoxy-4,6-difluoro-7-propoxydibenzothiophene

C19H20F2O2S — CID 118458302

IUPAC3-butoxy-4,6-difluoro-7-propoxydibenzothiophene
SMILESCCCCOc1ccc2c(sc3c(F)c(OCCC)ccc32)c1F
InChIInChI=1S/C19H20F2O2S/c1-3-5-11-23-15-9-7-13-12-6-8-14(22-10-4-2)16(20)18(12)24-19(13)17(15)21/h6-9H,3-5,10-11H2,1-2H3
InChIKeyOXBXJOYWQPZVPH-UHFFFAOYSA-N
MW350.43 g/mol
LogP6.30
Rot. Bonds7

About 3-butoxy-4,6-difluoro-7-propoxydibenzothiophene

3-butoxy-4,6-difluoro-7-propoxydibenzothiophene (PubChem CID 118458302) has the molecular formula C19H20F2O2S and a molecular weight of 350.43 g/mol. Its IUPAC name is 3-butoxy-4,6-difluoro-7-propoxydibenzothiophene.

Molecular Properties

Compound Name3-butoxy-4,6-difluoro-7-propoxydibenzothiophene
PubChem CID118458302
Molecular FormulaC19H20F2O2S
Molecular Weight350.43 g/mol
Exact Mass350.12
IUPAC Name3-butoxy-4,6-difluoro-7-propoxydibenzothiophene
SMILESCCCCOc1ccc2c(sc3c(F)c(OCCC)ccc32)c1F
InChIInChI=1S/C19H20F2O2S/c1-3-5-11-23-15-9-7-13-12-6-8-14(22-10-4-2)16(20)18(12)24-19(13)17(15)21/h6-9H,3-5,10-11H2,1-2H3
InChIKeyOXBXJOYWQPZVPH-UHFFFAOYSA-N
XLogP6.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.43
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-butoxy-4,6-difluoro-7-propoxydibenzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene
CID 118458309
3-butoxy-4,6-difluoro-7-methoxydibenzothiophene
CID 118458293
3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene
CID 125470974
3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene
CID 154962458
2-(4,6-difluoro-7-propoxydibenzothiophen-3-yl)oxolane
CID 154950629
7-cyclopentyloxy-4-fluoro-3-propoxydibenzothiophene
CID 166927086
2-butoxy-1,8-difluoro-7-methylphenanthrene
CID 20821885
1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
CID 21267352
1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
CID 21267305
bis(1-butoxy-2,3-difluoro-4-methylbenzene);bis(2,3-difluoro-1-hexoxy-4-methylbenzene);bis(2,3-difluoro-1-methyl-4-pentoxybenzene);bis(2,3-difluoro-1-methyl-4-propoxybenzene)
CID 162113743
4,6-difluoro-3-(2-methylbutoxy)-7-(3-methylbutoxy)dibenzothiophene
CID 167029200
4,6-difluoro-3-[(2R)-2-methylbutoxy]-7-(3-methylbutoxy)dibenzothiophene
CID 163262104

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4,6-difluoro-7-propoxydibenzothiophene?
The IUPAC name of 3-butoxy-4,6-difluoro-7-propoxydibenzothiophene (CID 118458302) is 3-butoxy-4,6-difluoro-7-propoxydibenzothiophene.
What is the SMILES notation for 3-butoxy-4,6-difluoro-7-propoxydibenzothiophene?
The canonical SMILES for 3-butoxy-4,6-difluoro-7-propoxydibenzothiophene is CCCCOc1ccc2c(sc3c(F)c(OCCC)ccc32)c1F.
What is the InChIKey of 3-butoxy-4,6-difluoro-7-propoxydibenzothiophene?
The InChIKey is OXBXJOYWQPZVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O2S/c1-3-5-11-23-15-9-7-13-12-6-8-14(22-10-4-2)16(20)18(12)24-19(13)17(15)21/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 3-butoxy-4,6-difluoro-7-propoxydibenzothiophene?
3-butoxy-4,6-difluoro-7-propoxydibenzothiophene has a molecular weight of 350.43 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4,6-difluoro-7-propoxydibenzothiophene is sourced from PubChem (CID 118458302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).