1-isocyanato-2-(isocyanatomethylsulfanylmethylsulfanyl)ethane

C6H8N2O2S2 — CID 18915469

IUPAC1-isocyanato-2-(isocyanatomethylsulfanylmethylsulfanyl)ethane
SMILESO=C=NCCSCSCN=C=O
InChIInChI=1S/C6H8N2O2S2/c9-3-7-1-2-11-6-12-5-8-4-10/h1-2,5-6H2
InChIKeyOORVEMPKDPDWMO-UHFFFAOYSA-N
MW204.28 g/mol
LogP1.04
Rot. Bonds7

About 1-isocyanato-2-(isocyanatomethylsulfanylmethylsulfanyl)ethane

1-isocyanato-2-(isocyanatomethylsulfanylmethylsulfanyl)ethane (PubChem CID 18915469) has the molecular formula C6H8N2O2S2 and a molecular weight of 204.28 g/mol. Its IUPAC name is 1-isocyanato-2-(isocyanatomethylsulfanylmethylsulfanyl)ethane.

Molecular Properties

Compound Name1-isocyanato-2-(isocyanatomethylsulfanylmethylsulfanyl)ethane
PubChem CID18915469
Molecular FormulaC6H8N2O2S2
Molecular Weight204.28 g/mol
Exact Mass204.00
IUPAC Name1-isocyanato-2-(isocyanatomethylsulfanylmethylsulfanyl)ethane
SMILESO=C=NCCSCSCN=C=O
InChIInChI=1S/C6H8N2O2S2/c9-3-7-1-2-11-6-12-5-8-4-10/h1-2,5-6H2
InChIKeyOORVEMPKDPDWMO-UHFFFAOYSA-N
XLogP1.04
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 51.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-(isocyanatomethylsulfanylmethylsulfanyl)ethane?
The IUPAC name of 1-isocyanato-2-(isocyanatomethylsulfanylmethylsulfanyl)ethane (CID 18915469) is 1-isocyanato-2-(isocyanatomethylsulfanylmethylsulfanyl)ethane.
What is the SMILES notation for 1-isocyanato-2-(isocyanatomethylsulfanylmethylsulfanyl)ethane?
The canonical SMILES for 1-isocyanato-2-(isocyanatomethylsulfanylmethylsulfanyl)ethane is O=C=NCCSCSCN=C=O.
What is the InChIKey of 1-isocyanato-2-(isocyanatomethylsulfanylmethylsulfanyl)ethane?
The InChIKey is OORVEMPKDPDWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S2/c9-3-7-1-2-11-6-12-5-8-4-10/h1-2,5-6H2.
What are the key properties of 1-isocyanato-2-(isocyanatomethylsulfanylmethylsulfanyl)ethane?
1-isocyanato-2-(isocyanatomethylsulfanylmethylsulfanyl)ethane has a molecular weight of 204.28 g/mol, XLogP of 1.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-(isocyanatomethylsulfanylmethylsulfanyl)ethane is sourced from PubChem (CID 18915469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).