4-isocyanato-4-methoxythiane

C7H11NO2S — CID 105435548

IUPAC4-isocyanato-4-methoxythiane
SMILESCOC1(N=C=O)CCSCC1
InChIInChI=1S/C7H11NO2S/c1-10-7(8-6-9)2-4-11-5-3-7/h2-5H2,1H3
InChIKeyOVEMLLNJKJXFEZ-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.19
Rot. Bonds2

About 4-isocyanato-4-methoxythiane

4-isocyanato-4-methoxythiane (PubChem CID 105435548) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 4-isocyanato-4-methoxythiane.

Molecular Properties

Compound Name4-isocyanato-4-methoxythiane
PubChem CID105435548
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name4-isocyanato-4-methoxythiane
SMILESCOC1(N=C=O)CCSCC1
InChIInChI=1S/C7H11NO2S/c1-10-7(8-6-9)2-4-11-5-3-7/h2-5H2,1H3
InChIKeyOVEMLLNJKJXFEZ-UHFFFAOYSA-N
XLogP1.19
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-isocyanato-4-methoxythiane?
The IUPAC name of 4-isocyanato-4-methoxythiane (CID 105435548) is 4-isocyanato-4-methoxythiane.
What is the SMILES notation for 4-isocyanato-4-methoxythiane?
The canonical SMILES for 4-isocyanato-4-methoxythiane is COC1(N=C=O)CCSCC1.
What is the InChIKey of 4-isocyanato-4-methoxythiane?
The InChIKey is OVEMLLNJKJXFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-10-7(8-6-9)2-4-11-5-3-7/h2-5H2,1H3.
What are the key properties of 4-isocyanato-4-methoxythiane?
4-isocyanato-4-methoxythiane has a molecular weight of 173.24 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-4-methoxythiane is sourced from PubChem (CID 105435548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).