1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane

C8H6N4O4S — CID 54050968

IUPAC1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane
SMILESCC(N=C=O)(N=C=O)SC(C)(N=C=O)N=C=O
InChIInChI=1S/C8H6N4O4S/c1-7(9-3-13,10-4-14)17-8(2,11-5-15)12-6-16/h1-2H3
InChIKeyLSVIAVSMVBILSI-UHFFFAOYSA-N
MW254.23 g/mol
LogP0.41
Rot. Bonds6

About 1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane

1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane (PubChem CID 54050968) has the molecular formula C8H6N4O4S and a molecular weight of 254.23 g/mol. Its IUPAC name is 1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane.

Molecular Properties

Compound Name1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane
PubChem CID54050968
Molecular FormulaC8H6N4O4S
Molecular Weight254.23 g/mol
Exact Mass254.01
IUPAC Name1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane
SMILESCC(N=C=O)(N=C=O)SC(C)(N=C=O)N=C=O
InChIInChI=1S/C8H6N4O4S/c1-7(9-3-13,10-4-14)17-8(2,11-5-15)12-6-16/h1-2H3
InChIKeyLSVIAVSMVBILSI-UHFFFAOYSA-N
XLogP0.41
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-isocyanato-3,3-dimethylbutane
CID 134871631
1-bromo-2-isocyanato-2-methylpropane
CID 14448838
3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane
CID 20528071
1,1-difluoro-2-isocyanato-2-methylpropane
CID 84762408
3,6-diisocyanato-3,6-dimethyloctane
CID 20528064
2-isocyanato-2-methylpropane;octane
CID 19005108
methyl 2-isocyanato-2-methylpropanoate
CID 2769374
2-tert-butylsulfanyl-2-methylpropane;isocyanic acid
CID 174796243
methylimino(oxo)methane;2-methylpropan-2-ol
CID 91600333
1,1,1,2,2-pentachloro-2-isocyanatoethane
CID 10922755
1-chloro-4-(2-isocyanatopropan-2-yl)benzene
CID 13118323
1,2-bis(2-isocyanatopropan-2-yl)benzene;propane
CID 161448729

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane?
The IUPAC name of 1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane (CID 54050968) is 1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane.
What is the SMILES notation for 1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane?
The canonical SMILES for 1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane is CC(N=C=O)(N=C=O)SC(C)(N=C=O)N=C=O.
What is the InChIKey of 1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane?
The InChIKey is LSVIAVSMVBILSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4S/c1-7(9-3-13,10-4-14)17-8(2,11-5-15)12-6-16/h1-2H3.
What are the key properties of 1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane?
1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane has a molecular weight of 254.23 g/mol, XLogP of 0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane is sourced from PubChem (CID 54050968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).