2-[isocyano-(methyldisulfanyl)methoxy]propane

C6H11NOS2 — CID 164778829

IUPAC2-[isocyano-(methyldisulfanyl)methoxy]propane
SMILES[C-]#[N+]C(OC(C)C)SSC
InChIInChI=1S/C6H11NOS2/c1-5(2)8-6(7-3)10-9-4/h5-6H,1-2,4H3
InChIKeyMMLBXGVPXMDCIG-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.63
Rot. Bonds4

About 2-[isocyano-(methyldisulfanyl)methoxy]propane

2-[isocyano-(methyldisulfanyl)methoxy]propane (PubChem CID 164778829) has the molecular formula C6H11NOS2 and a molecular weight of 177.29 g/mol. Its IUPAC name is 2-[isocyano-(methyldisulfanyl)methoxy]propane.

Molecular Properties

Compound Name2-[isocyano-(methyldisulfanyl)methoxy]propane
PubChem CID164778829
Molecular FormulaC6H11NOS2
Molecular Weight177.29 g/mol
Exact Mass177.03
IUPAC Name2-[isocyano-(methyldisulfanyl)methoxy]propane
SMILES[C-]#[N+]C(OC(C)C)SSC
InChIInChI=1S/C6H11NOS2/c1-5(2)8-6(7-3)10-9-4/h5-6H,1-2,4H3
InChIKeyMMLBXGVPXMDCIG-UHFFFAOYSA-N
XLogP2.63
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[isocyano-(methyldisulfanyl)methoxy]propane?
The IUPAC name of 2-[isocyano-(methyldisulfanyl)methoxy]propane (CID 164778829) is 2-[isocyano-(methyldisulfanyl)methoxy]propane.
What is the SMILES notation for 2-[isocyano-(methyldisulfanyl)methoxy]propane?
The canonical SMILES for 2-[isocyano-(methyldisulfanyl)methoxy]propane is [C-]#[N+]C(OC(C)C)SSC.
What is the InChIKey of 2-[isocyano-(methyldisulfanyl)methoxy]propane?
The InChIKey is MMLBXGVPXMDCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS2/c1-5(2)8-6(7-3)10-9-4/h5-6H,1-2,4H3.
What are the key properties of 2-[isocyano-(methyldisulfanyl)methoxy]propane?
2-[isocyano-(methyldisulfanyl)methoxy]propane has a molecular weight of 177.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[isocyano-(methyldisulfanyl)methoxy]propane is sourced from PubChem (CID 164778829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).