3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene

C29H36F2O2S — CID 154962458

IUPAC3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene
SMILESCCCCCCOc1ccc2c(sc3c(F)c(OCC4CCC(CC5CC5)CC4)ccc32)c1F
InChIInChI=1S/C29H36F2O2S/c1-2-3-4-5-16-32-24-14-12-22-23-13-15-25(27(31)29(23)34-28(22)26(24)30)33-18-21-10-8-20(9-11-21)17-19-6-7-19/h12-15,19-21H,2-11,16-18H2,1H3
InChIKeyGPWAQBRMXROLSS-UHFFFAOYSA-N
MW486.67 g/mol
LogP9.28
Rot. Bonds11

About 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene

3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene (PubChem CID 154962458) has the molecular formula C29H36F2O2S and a molecular weight of 486.67 g/mol. Its IUPAC name is 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene.

Molecular Properties

Compound Name3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene
PubChem CID154962458
Molecular FormulaC29H36F2O2S
Molecular Weight486.67 g/mol
Exact Mass486.24
IUPAC Name3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene
SMILESCCCCCCOc1ccc2c(sc3c(F)c(OCC4CCC(CC5CC5)CC4)ccc32)c1F
InChIInChI=1S/C29H36F2O2S/c1-2-3-4-5-16-32-24-14-12-22-23-13-15-25(27(31)29(23)34-28(22)26(24)30)33-18-21-10-8-20(9-11-21)17-19-6-7-19/h12-15,19-21H,2-11,16-18H2,1H3
InChIKeyGPWAQBRMXROLSS-UHFFFAOYSA-N
XLogP9.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene 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-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-(3-methylbutoxy)dibenzothiophene
CID 163262123
3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene
CID 118458309
7-(cyclopentylmethoxy)-4,6-difluoro-2-methyl-3-pentoxydibenzothiophene
CID 164546211
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
3-butoxy-4,6-difluoro-7-propoxydibenzothiophene
CID 118458302
3-butoxy-4,6-difluoro-7-methoxydibenzothiophene
CID 118458293
3-(cyclopropylmethoxy)-4,6-difluoro-8-propylnaphtho[2,3-b][1]benzothiole
CID 156511879
3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene
CID 170293379
3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene
CID 138465048
8-ethyl-4,6-difluoro-3-[(4-methylcyclohexyl)methoxy]naphtho[2,3-b][1]benzothiole
CID 156511858
3-(cyclopropylmethoxy)-7-(2,2-difluoroethenoxy)-4,6-difluorodibenzothiophene
CID 170268603
1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
CID 21267352

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene?
The IUPAC name of 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene (CID 154962458) is 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene.
What is the SMILES notation for 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene?
The canonical SMILES for 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene is CCCCCCOc1ccc2c(sc3c(F)c(OCC4CCC(CC5CC5)CC4)ccc32)c1F.
What is the InChIKey of 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene?
The InChIKey is GPWAQBRMXROLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2O2S/c1-2-3-4-5-16-32-24-14-12-22-23-13-15-25(27(31)29(23)34-28(22)26(24)30)33-18-21-10-8-20(9-11-21)17-19-6-7-19/h12-15,19-21H,2-11,16-18H2,1H3.
What are the key properties of 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene?
3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene has a molecular weight of 486.67 g/mol, XLogP of 9.28, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclopropylmethyl)cyclohexyl]methoxy]-4,6-difluoro-7-hexoxydibenzothiophene is sourced from PubChem (CID 154962458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).