2-(disulfanyl)-4-isocyanato-1-isothiocyanatobutane

C6H8N2OS3 — CID 87258574

IUPAC2-(disulfanyl)-4-isocyanato-1-isothiocyanatobutane
SMILESO=C=NCCC(CN=C=S)SS
InChIInChI=1S/C6H8N2OS3/c9-4-7-2-1-6(12-11)3-8-5-10/h6,11H,1-3H2
InChIKeyOPCMJIJURATDIT-UHFFFAOYSA-N
MW220.34 g/mol
LogP1.76
Rot. Bonds6

About 2-(disulfanyl)-4-isocyanato-1-isothiocyanatobutane

2-(disulfanyl)-4-isocyanato-1-isothiocyanatobutane (PubChem CID 87258574) has the molecular formula C6H8N2OS3 and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-(disulfanyl)-4-isocyanato-1-isothiocyanatobutane.

Molecular Properties

Compound Name2-(disulfanyl)-4-isocyanato-1-isothiocyanatobutane
PubChem CID87258574
Molecular FormulaC6H8N2OS3
Molecular Weight220.34 g/mol
Exact Mass219.98
IUPAC Name2-(disulfanyl)-4-isocyanato-1-isothiocyanatobutane
SMILESO=C=NCCC(CN=C=S)SS
InChIInChI=1S/C6H8N2OS3/c9-4-7-2-1-6(12-11)3-8-5-10/h6,11H,1-3H2
InChIKeyOPCMJIJURATDIT-UHFFFAOYSA-N
XLogP1.76
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(disulfanyl)-4-isocyanato-1-isothiocyanatobutane 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 2-(disulfanyl)-4-isocyanato-1-isothiocyanatobutane?
The IUPAC name of 2-(disulfanyl)-4-isocyanato-1-isothiocyanatobutane (CID 87258574) is 2-(disulfanyl)-4-isocyanato-1-isothiocyanatobutane.
What is the SMILES notation for 2-(disulfanyl)-4-isocyanato-1-isothiocyanatobutane?
The canonical SMILES for 2-(disulfanyl)-4-isocyanato-1-isothiocyanatobutane is O=C=NCCC(CN=C=S)SS.
What is the InChIKey of 2-(disulfanyl)-4-isocyanato-1-isothiocyanatobutane?
The InChIKey is OPCMJIJURATDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS3/c9-4-7-2-1-6(12-11)3-8-5-10/h6,11H,1-3H2.
What are the key properties of 2-(disulfanyl)-4-isocyanato-1-isothiocyanatobutane?
2-(disulfanyl)-4-isocyanato-1-isothiocyanatobutane has a molecular weight of 220.34 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(disulfanyl)-4-isocyanato-1-isothiocyanatobutane is sourced from PubChem (CID 87258574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).