5-butyl-2-[4-(3,5-dichloro-4-isothiocyanatophenyl)phenyl]-1,3-dioxane

C21H21Cl2NO2S — CID 170414499

IUPAC5-butyl-2-[4-(3,5-dichloro-4-isothiocyanatophenyl)phenyl]-1,3-dioxane
SMILESCCCCC1COC(c2ccc(-c3cc(Cl)c(N=C=S)c(Cl)c3)cc2)OC1
InChIInChI=1S/C21H21Cl2NO2S/c1-2-3-4-14-11-25-21(26-12-14)16-7-5-15(6-8-16)17-9-18(22)20(24-13-27)19(23)10-17/h5-10,14,21H,2-4,11-12H2,1H3
InChIKeyGOEQAOQNWXQOFK-UHFFFAOYSA-N
MW422.38 g/mol
LogP7.25
Rot. Bonds6

About 5-butyl-2-[4-(3,5-dichloro-4-isothiocyanatophenyl)phenyl]-1,3-dioxane

5-butyl-2-[4-(3,5-dichloro-4-isothiocyanatophenyl)phenyl]-1,3-dioxane (PubChem CID 170414499) has the molecular formula C21H21Cl2NO2S and a molecular weight of 422.38 g/mol. Its IUPAC name is 5-butyl-2-[4-(3,5-dichloro-4-isothiocyanatophenyl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[4-(3,5-dichloro-4-isothiocyanatophenyl)phenyl]-1,3-dioxane
PubChem CID170414499
Molecular FormulaC21H21Cl2NO2S
Molecular Weight422.38 g/mol
Exact Mass421.07
IUPAC Name5-butyl-2-[4-(3,5-dichloro-4-isothiocyanatophenyl)phenyl]-1,3-dioxane
SMILESCCCCC1COC(c2ccc(-c3cc(Cl)c(N=C=S)c(Cl)c3)cc2)OC1
InChIInChI=1S/C21H21Cl2NO2S/c1-2-3-4-14-11-25-21(26-12-14)16-7-5-15(6-8-16)17-9-18(22)20(24-13-27)19(23)10-17/h5-10,14,21H,2-4,11-12H2,1H3
InChIKeyGOEQAOQNWXQOFK-UHFFFAOYSA-N
XLogP7.25
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-butyl-2-[4-(3,5-dichloro-4-isothiocyanatophenyl)phenyl]-1,3-dioxane 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

2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
CID 118459119
5-(5-butyl-1,3-dioxan-2-yl)-2-(4-chloro-3-fluorophenyl)pyridine
CID 19812592
1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 170414504
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 19738699
5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 19021195
5-hex-5-enyl-2-[4-(4-methylphenyl)phenyl]-1,3-dioxane
CID 59498812
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride
CID 14745755
2-[4-[4-[(4S)-4-methylhexoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 67780173

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-(3,5-dichloro-4-isothiocyanatophenyl)phenyl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[4-(3,5-dichloro-4-isothiocyanatophenyl)phenyl]-1,3-dioxane (CID 170414499) is 5-butyl-2-[4-(3,5-dichloro-4-isothiocyanatophenyl)phenyl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[4-(3,5-dichloro-4-isothiocyanatophenyl)phenyl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[4-(3,5-dichloro-4-isothiocyanatophenyl)phenyl]-1,3-dioxane is CCCCC1COC(c2ccc(-c3cc(Cl)c(N=C=S)c(Cl)c3)cc2)OC1.
What is the InChIKey of 5-butyl-2-[4-(3,5-dichloro-4-isothiocyanatophenyl)phenyl]-1,3-dioxane?
The InChIKey is GOEQAOQNWXQOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO2S/c1-2-3-4-14-11-25-21(26-12-14)16-7-5-15(6-8-16)17-9-18(22)20(24-13-27)19(23)10-17/h5-10,14,21H,2-4,11-12H2,1H3.
What are the key properties of 5-butyl-2-[4-(3,5-dichloro-4-isothiocyanatophenyl)phenyl]-1,3-dioxane?
5-butyl-2-[4-(3,5-dichloro-4-isothiocyanatophenyl)phenyl]-1,3-dioxane has a molecular weight of 422.38 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-(3,5-dichloro-4-isothiocyanatophenyl)phenyl]-1,3-dioxane is sourced from PubChem (CID 170414499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).