1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene

C18H16N2O2S — CID 90106279

IUPAC1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene
SMILESCC(SC(C)c1ccc(N=C=O)cc1)c1ccc(N=C=O)cc1
InChIInChI=1S/C18H16N2O2S/c1-13(15-3-7-17(8-4-15)19-11-21)23-14(2)16-5-9-18(10-6-16)20-12-22/h3-10,13-14H,1-2H3
InChIKeySFRSGJGHCFSWQY-UHFFFAOYSA-N
MW324.41 g/mol
LogP5.18
Rot. Bonds6

About 1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene

1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene (PubChem CID 90106279) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene.

Molecular Properties

Compound Name1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene
PubChem CID90106279
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene
SMILESCC(SC(C)c1ccc(N=C=O)cc1)c1ccc(N=C=O)cc1
InChIInChI=1S/C18H16N2O2S/c1-13(15-3-7-17(8-4-15)19-11-21)23-14(2)16-5-9-18(10-6-16)20-12-22/h3-10,13-14H,1-2H3
InChIKeySFRSGJGHCFSWQY-UHFFFAOYSA-N
XLogP5.18
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.41
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene?
The IUPAC name of 1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene (CID 90106279) is 1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene.
What is the SMILES notation for 1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene?
The canonical SMILES for 1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene is CC(SC(C)c1ccc(N=C=O)cc1)c1ccc(N=C=O)cc1.
What is the InChIKey of 1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene?
The InChIKey is SFRSGJGHCFSWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-13(15-3-7-17(8-4-15)19-11-21)23-14(2)16-5-9-18(10-6-16)20-12-22/h3-10,13-14H,1-2H3.
What are the key properties of 1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene?
1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene has a molecular weight of 324.41 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene is sourced from PubChem (CID 90106279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).