1-isocyanato-2-(2-isocyanatoethylsulfanylmethylsulfanyl)ethane;methane

C8H14N2O2S2 — CID 158088343

IUPAC1-isocyanato-2-(2-isocyanatoethylsulfanylmethylsulfanyl)ethane;methane
SMILESC.O=C=NCCSCSCCN=C=O
InChIInChI=1S/C7H10N2O2S2.CH4/c10-5-8-1-3-12-7-13-4-2-9-6-11;/h1-4,7H2;1H4
InChIKeyFNUBGCHUEZWCDJ-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.72
Rot. Bonds8

About 1-isocyanato-2-(2-isocyanatoethylsulfanylmethylsulfanyl)ethane;methane

1-isocyanato-2-(2-isocyanatoethylsulfanylmethylsulfanyl)ethane;methane (PubChem CID 158088343) has the molecular formula C8H14N2O2S2 and a molecular weight of 234.35 g/mol. Its IUPAC name is 1-isocyanato-2-(2-isocyanatoethylsulfanylmethylsulfanyl)ethane;methane.

Molecular Properties

Compound Name1-isocyanato-2-(2-isocyanatoethylsulfanylmethylsulfanyl)ethane;methane
PubChem CID158088343
Molecular FormulaC8H14N2O2S2
Molecular Weight234.35 g/mol
Exact Mass234.05
IUPAC Name1-isocyanato-2-(2-isocyanatoethylsulfanylmethylsulfanyl)ethane;methane
SMILESC.O=C=NCCSCSCCN=C=O
InChIInChI=1S/C7H10N2O2S2.CH4/c10-5-8-1-3-12-7-13-4-2-9-6-11;/h1-4,7H2;1H4
InChIKeyFNUBGCHUEZWCDJ-UHFFFAOYSA-N
XLogP1.72
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-isocyanato-2-(2-isocyanatoethylsulfanylmethylsulfanyl)ethane;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-(2-isocyanatoethylsulfanylmethylsulfanyl)ethane;methane?
The IUPAC name of 1-isocyanato-2-(2-isocyanatoethylsulfanylmethylsulfanyl)ethane;methane (CID 158088343) is 1-isocyanato-2-(2-isocyanatoethylsulfanylmethylsulfanyl)ethane;methane.
What is the SMILES notation for 1-isocyanato-2-(2-isocyanatoethylsulfanylmethylsulfanyl)ethane;methane?
The canonical SMILES for 1-isocyanato-2-(2-isocyanatoethylsulfanylmethylsulfanyl)ethane;methane is C.O=C=NCCSCSCCN=C=O.
What is the InChIKey of 1-isocyanato-2-(2-isocyanatoethylsulfanylmethylsulfanyl)ethane;methane?
The InChIKey is FNUBGCHUEZWCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S2.CH4/c10-5-8-1-3-12-7-13-4-2-9-6-11;/h1-4,7H2;1H4.
What are the key properties of 1-isocyanato-2-(2-isocyanatoethylsulfanylmethylsulfanyl)ethane;methane?
1-isocyanato-2-(2-isocyanatoethylsulfanylmethylsulfanyl)ethane;methane has a molecular weight of 234.35 g/mol, XLogP of 1.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-(2-isocyanatoethylsulfanylmethylsulfanyl)ethane;methane is sourced from PubChem (CID 158088343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).