1-isocyanato-4-methylbenzene;sulfuryl diisocyanate

C10H7N3O5S — CID 88516958

IUPAC1-isocyanato-4-methylbenzene;sulfuryl diisocyanate
SMILESCc1ccc(N=C=O)cc1.O=C=NS(=O)(=O)N=C=O
InChIInChI=1S/C8H7NO.C2N2O4S/c1-7-2-4-8(5-3-7)9-6-10;5-1-3-9(7,8)4-2-6/h2-5H,1H3;
InChIKeyPRQQUSBDZDIBDN-UHFFFAOYSA-N
MW281.25 g/mol
LogP0.87
Rot. Bonds3

About 1-isocyanato-4-methylbenzene;sulfuryl diisocyanate

1-isocyanato-4-methylbenzene;sulfuryl diisocyanate (PubChem CID 88516958) has the molecular formula C10H7N3O5S and a molecular weight of 281.25 g/mol. Its IUPAC name is 1-isocyanato-4-methylbenzene;sulfuryl diisocyanate.

Molecular Properties

Compound Name1-isocyanato-4-methylbenzene;sulfuryl diisocyanate
PubChem CID88516958
Molecular FormulaC10H7N3O5S
Molecular Weight281.25 g/mol
Exact Mass281.01
IUPAC Name1-isocyanato-4-methylbenzene;sulfuryl diisocyanate
SMILESCc1ccc(N=C=O)cc1.O=C=NS(=O)(=O)N=C=O
InChIInChI=1S/C8H7NO.C2N2O4S/c1-7-2-4-8(5-3-7)9-6-10;5-1-3-9(7,8)4-2-6/h2-5H,1H3;
InChIKeyPRQQUSBDZDIBDN-UHFFFAOYSA-N
XLogP0.87
TPSA122.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

isocyanatobenzene;sulfuryl diisocyanate
CID 87082915
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
carbamoyl chloride;1-isocyanato-4-methylbenzene
CID 87513013
4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate
CID 141397205
1-[4-(4-isocyanatophenyl)phenyl]-3-[4-(4-methylphenyl)phenyl]-1,3-diazetidine-2,4-dione
CID 178027847
ethyl acetate;1-isocyanato-4-methylbenzene
CID 174864035
isocyanatobenzene;isothiocyanic acid;toluene
CID 173099253
2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate
CID 21242597
4-isocyanatobenzenesulfonamide
CID 21494023
benzene;ethane;isocyanatobenzene;propane;toluene
CID 163539879
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine
CID 165345791

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-methylbenzene;sulfuryl diisocyanate?
The IUPAC name of 1-isocyanato-4-methylbenzene;sulfuryl diisocyanate (CID 88516958) is 1-isocyanato-4-methylbenzene;sulfuryl diisocyanate.
What is the SMILES notation for 1-isocyanato-4-methylbenzene;sulfuryl diisocyanate?
The canonical SMILES for 1-isocyanato-4-methylbenzene;sulfuryl diisocyanate is Cc1ccc(N=C=O)cc1.O=C=NS(=O)(=O)N=C=O.
What is the InChIKey of 1-isocyanato-4-methylbenzene;sulfuryl diisocyanate?
The InChIKey is PRQQUSBDZDIBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO.C2N2O4S/c1-7-2-4-8(5-3-7)9-6-10;5-1-3-9(7,8)4-2-6/h2-5H,1H3;.
What are the key properties of 1-isocyanato-4-methylbenzene;sulfuryl diisocyanate?
1-isocyanato-4-methylbenzene;sulfuryl diisocyanate has a molecular weight of 281.25 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-methylbenzene;sulfuryl diisocyanate is sourced from PubChem (CID 88516958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).