1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene

C15H13NO2S — CID 88763994

IUPAC1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene
SMILESO=C=Nc1ccc(OSCCc2ccccc2)cc1
InChIInChI=1S/C15H13NO2S/c17-12-16-14-6-8-15(9-7-14)18-19-11-10-13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyGDRMRMUEHJKWOZ-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.92
Rot. Bonds6

About 1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene

1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene (PubChem CID 88763994) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene.

Molecular Properties

Compound Name1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene
PubChem CID88763994
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene
SMILESO=C=Nc1ccc(OSCCc2ccccc2)cc1
InChIInChI=1S/C15H13NO2S/c17-12-16-14-6-8-15(9-7-14)18-19-11-10-13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyGDRMRMUEHJKWOZ-UHFFFAOYSA-N
XLogP3.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.92
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': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;1-isocyanato-4-(2-phenylethyl)benzene
CID 157152622
N-(4-isocyanatophenyl)-3-phenylpropanamide
CID 169352700
isocyanatobenzene;methylsulfanylmethane
CID 160823908
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
bis(4-isocyanatophenyl)-diphenylsilane
CID 13249367
O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine
CID 89253250
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
3-[(4-isocyanatophenoxy)methyl]pyridine
CID 169353619
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
benzyl N-(4-isocyanatophenyl)carbamate
CID 169355606
benzylsulfanyloxybenzene
CID 154119819
tris(4-isocyanatophenyl) phosphate
CID 2784443

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene?
The IUPAC name of 1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene (CID 88763994) is 1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene.
What is the SMILES notation for 1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene?
The canonical SMILES for 1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene is O=C=Nc1ccc(OSCCc2ccccc2)cc1.
What is the InChIKey of 1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene?
The InChIKey is GDRMRMUEHJKWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c17-12-16-14-6-8-15(9-7-14)18-19-11-10-13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of 1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene?
1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene has a molecular weight of 271.34 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene is sourced from PubChem (CID 88763994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).