1-isocyanato-4-(isocyanatodisulfanyl)butane

C6H8N2O2S2 — CID 23072615

IUPAC1-isocyanato-4-(isocyanatodisulfanyl)butane
SMILESO=C=NCCCCSSN=C=O
InChIInChI=1S/C6H8N2O2S2/c9-5-7-3-1-2-4-11-12-8-6-10/h1-4H2
InChIKeyJTFMEBNIXPWKSO-UHFFFAOYSA-N
MW204.28 g/mol
LogP1.73
Rot. Bonds7

About 1-isocyanato-4-(isocyanatodisulfanyl)butane

1-isocyanato-4-(isocyanatodisulfanyl)butane (PubChem CID 23072615) has the molecular formula C6H8N2O2S2 and a molecular weight of 204.28 g/mol. Its IUPAC name is 1-isocyanato-4-(isocyanatodisulfanyl)butane.

Molecular Properties

Compound Name1-isocyanato-4-(isocyanatodisulfanyl)butane
PubChem CID23072615
Molecular FormulaC6H8N2O2S2
Molecular Weight204.28 g/mol
Exact Mass204.00
IUPAC Name1-isocyanato-4-(isocyanatodisulfanyl)butane
SMILESO=C=NCCCCSSN=C=O
InChIInChI=1S/C6H8N2O2S2/c9-5-7-3-1-2-4-11-12-8-6-10/h1-4H2
InChIKeyJTFMEBNIXPWKSO-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bis(isocyanatoethyl) disulfide
CID 10560138
1-Isocyanato-6-(isocyanatodisulfanyl)hexane
CID 18766819
1-Isocyanato-2-(isocyanatodisulfanyl)ethane
CID 20533689
1-Isocyanato-3-(2-isocyanatoethyldisulfanyl)propane
CID 20656092
1-(Disulfanyl)-1,6-diisocyanatohexane
CID 21932452
1-(Disulfanyl)-1,4-diisocyanatobutane
CID 21932454
1-Isocyanato-1-(1-isocyanatopropyldisulfanyl)propane
CID 21976269
1-Isocyanato-1-(1-isocyanatoethyldisulfanyl)ethane
CID 21976289
3-(Disulfanyl)-1,1-diisocyanatopropane
CID 21987571
1-Isocyanato-3-(3-isocyanatopropyldisulfanyl)propane
CID 57211220
2-(Disulfanyl)-4-isocyanato-1-isothiocyanatobutane
CID 87258574
1-Isocyanato-6-isocyanatosulfanylhexane
CID 88669140

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-(isocyanatodisulfanyl)butane?
The IUPAC name of 1-isocyanato-4-(isocyanatodisulfanyl)butane (CID 23072615) is 1-isocyanato-4-(isocyanatodisulfanyl)butane.
What is the SMILES notation for 1-isocyanato-4-(isocyanatodisulfanyl)butane?
The canonical SMILES for 1-isocyanato-4-(isocyanatodisulfanyl)butane is O=C=NCCCCSSN=C=O.
What is the InChIKey of 1-isocyanato-4-(isocyanatodisulfanyl)butane?
The InChIKey is JTFMEBNIXPWKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S2/c9-5-7-3-1-2-4-11-12-8-6-10/h1-4H2.
What are the key properties of 1-isocyanato-4-(isocyanatodisulfanyl)butane?
1-isocyanato-4-(isocyanatodisulfanyl)butane has a molecular weight of 204.28 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(isocyanatodisulfanyl)butane is sourced from PubChem (CID 23072615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).