2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane

C22H25NO2S — CID 14149958

IUPAC2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane
SMILESCCCCCc1ccc(C2COC(c3ccc(N=C=S)cc3)OC2)cc1
InChIInChI=1S/C22H25NO2S/c1-2-3-4-5-17-6-8-18(9-7-17)20-14-24-22(25-15-20)19-10-12-21(13-11-19)23-16-26/h6-13,20,22H,2-5,14-15H2,1H3
InChIKeyJBYDNMITIWAMGD-UHFFFAOYSA-N
MW367.51 g/mol
LogP5.98
Rot. Bonds7

About 2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane

2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane (PubChem CID 14149958) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is 2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane
PubChem CID14149958
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Name2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane
SMILESCCCCCc1ccc(C2COC(c3ccc(N=C=S)cc3)OC2)cc1
InChIInChI=1S/C22H25NO2S/c1-2-3-4-5-17-6-8-18(9-7-17)20-14-24-22(25-15-20)19-10-12-21(13-11-19)23-16-26/h6-13,20,22H,2-5,14-15H2,1H3
InChIKeyJBYDNMITIWAMGD-UHFFFAOYSA-N
XLogP5.98
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane with MolForge

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Related Compounds

5-(4-butylphenyl)-2-phenyl-1,3-dioxane
CID 141451860
2,5-bis(4-methylphenyl)-1,3-dioxane;1,4-bis(4-octylphenyl)piperazine
CID 91472105
1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene
CID 57072623
2-(4-hex-5-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane
CID 139780813
2-(4-pent-4-enylphenyl)-5-(4-propylphenyl)-1,3-dioxane
CID 139780584
1-isothiocyanato-4-(4-nonylcyclohexyl)benzene
CID 86119952
3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 139895760
1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157310
2-heptyl-5-(4-heptylphenyl)oxane
CID 21247540
2-[4-(4-propylcyclohexyl)phenyl]-5-(4-propylphenyl)-1,3-dioxane
CID 70410242
2-heptyl-5-(4-octylphenyl)oxane
CID 21247893
1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22157189

Frequently Asked Questions

What is the IUPAC name of 2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane?
The IUPAC name of 2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane (CID 14149958) is 2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane.
What is the SMILES notation for 2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane?
The canonical SMILES for 2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane is CCCCCc1ccc(C2COC(c3ccc(N=C=S)cc3)OC2)cc1.
What is the InChIKey of 2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane?
The InChIKey is JBYDNMITIWAMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-2-3-4-5-17-6-8-18(9-7-17)20-14-24-22(25-15-20)19-10-12-21(13-11-19)23-16-26/h6-13,20,22H,2-5,14-15H2,1H3.
What are the key properties of 2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane?
2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane has a molecular weight of 367.51 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isothiocyanatophenyl)-5-(4-pentylphenyl)-1,3-dioxane is sourced from PubChem (CID 14149958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).