2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane

C8H9N3O3S — CID 141395723

IUPAC2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane
SMILESCC(CN=C=O)SCC(N=C=O)N=C=O
InChIInChI=1S/C8H9N3O3S/c1-7(2-9-4-12)15-3-8(10-5-13)11-6-14/h7-8H,2-3H2,1H3
InChIKeyQYOIDQHLFGYYRV-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.44
Rot. Bonds7

About 2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane

2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane (PubChem CID 141395723) has the molecular formula C8H9N3O3S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane.

Molecular Properties

Compound Name2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane
PubChem CID141395723
Molecular FormulaC8H9N3O3S
Molecular Weight227.24 g/mol
Exact Mass227.04
IUPAC Name2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane
SMILESCC(CN=C=O)SCC(N=C=O)N=C=O
InChIInChI=1S/C8H9N3O3S/c1-7(2-9-4-12)15-3-8(10-5-13)11-6-14/h7-8H,2-3H2,1H3
InChIKeyQYOIDQHLFGYYRV-UHFFFAOYSA-N
XLogP0.44
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-diisocyanato-2-methylpentane
CID 89195944
2-chloro-1-isocyanato-3-methylbutane
CID 57195138
2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane
CID 57304051
2-fluoro-1-isocyanato-3-methylbutane
CID 84762307
2-bromo-1-isocyanato-3-methylbutane
CID 57238037
hexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane
CID 173388637
1,3-diisocyanatobutane
CID 22019922
1,1-diisocyanato-5-methylhexane
CID 141009823
1,4-bis(1-isocyanatopropan-2-yl)benzene
CID 22162040
1-isocyanato-2-methoxy-3-methylbutane
CID 105428461
1,1,5-triisocyanatopentane
CID 134346461
2-fluoro-1-isocyanato-4-methylpentane
CID 84762891

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane?
The IUPAC name of 2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane (CID 141395723) is 2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane.
What is the SMILES notation for 2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane?
The canonical SMILES for 2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane is CC(CN=C=O)SCC(N=C=O)N=C=O.
What is the InChIKey of 2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane?
The InChIKey is QYOIDQHLFGYYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S/c1-7(2-9-4-12)15-3-8(10-5-13)11-6-14/h7-8H,2-3H2,1H3.
What are the key properties of 2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane?
2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane has a molecular weight of 227.24 g/mol, XLogP of 0.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diisocyanatoethylsulfanyl)-1-isocyanatopropane is sourced from PubChem (CID 141395723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).