1,1-bis(isocyanatosulfanyl)butane

C6H8N2O2S2 — CID 141415340

IUPAC1,1-bis(isocyanatosulfanyl)butane
SMILESCCCC(SN=C=O)SN=C=O
InChIInChI=1S/C6H8N2O2S2/c1-2-3-6(11-7-4-9)12-8-5-10/h6H,2-3H2,1H3
InChIKeyZGAZBZMNFFRJSZ-UHFFFAOYSA-N
MW204.28 g/mol
LogP2.08
Rot. Bonds6

About 1,1-bis(isocyanatosulfanyl)butane

1,1-bis(isocyanatosulfanyl)butane (PubChem CID 141415340) has the molecular formula C6H8N2O2S2 and a molecular weight of 204.28 g/mol. Its IUPAC name is 1,1-bis(isocyanatosulfanyl)butane.

Molecular Properties

Compound Name1,1-bis(isocyanatosulfanyl)butane
PubChem CID141415340
Molecular FormulaC6H8N2O2S2
Molecular Weight204.28 g/mol
Exact Mass204.00
IUPAC Name1,1-bis(isocyanatosulfanyl)butane
SMILESCCCC(SN=C=O)SN=C=O
InChIInChI=1S/C6H8N2O2S2/c1-2-3-6(11-7-4-9)12-8-5-10/h6H,2-3H2,1H3
InChIKeyZGAZBZMNFFRJSZ-UHFFFAOYSA-N
XLogP2.08
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(isocyanatosulfanyl)butane?
The IUPAC name of 1,1-bis(isocyanatosulfanyl)butane (CID 141415340) is 1,1-bis(isocyanatosulfanyl)butane.
What is the SMILES notation for 1,1-bis(isocyanatosulfanyl)butane?
The canonical SMILES for 1,1-bis(isocyanatosulfanyl)butane is CCCC(SN=C=O)SN=C=O.
What is the InChIKey of 1,1-bis(isocyanatosulfanyl)butane?
The InChIKey is ZGAZBZMNFFRJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S2/c1-2-3-6(11-7-4-9)12-8-5-10/h6H,2-3H2,1H3.
What are the key properties of 1,1-bis(isocyanatosulfanyl)butane?
1,1-bis(isocyanatosulfanyl)butane has a molecular weight of 204.28 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(isocyanatosulfanyl)butane is sourced from PubChem (CID 141415340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).