1-isothiocyanato-2-methoxy-2-methylpropane

C6H11NOS — CID 104762105

IUPAC1-isothiocyanato-2-methoxy-2-methylpropane
SMILESCOC(C)(C)CN=C=S
InChIInChI=1S/C6H11NOS/c1-6(2,8-3)4-7-5-9/h4H2,1-3H3
InChIKeyVHSKPSRVLZGIOG-UHFFFAOYSA-N
MW145.23 g/mol
LogP1.51
Rot. Bonds3

About 1-isothiocyanato-2-methoxy-2-methylpropane

1-isothiocyanato-2-methoxy-2-methylpropane (PubChem CID 104762105) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is 1-isothiocyanato-2-methoxy-2-methylpropane.

Molecular Properties

Compound Name1-isothiocyanato-2-methoxy-2-methylpropane
PubChem CID104762105
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Name1-isothiocyanato-2-methoxy-2-methylpropane
SMILESCOC(C)(C)CN=C=S
InChIInChI=1S/C6H11NOS/c1-6(2,8-3)4-7-5-9/h4H2,1-3H3
InChIKeyVHSKPSRVLZGIOG-UHFFFAOYSA-N
XLogP1.51
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-2-methoxy-2-methylpropane?
The IUPAC name of 1-isothiocyanato-2-methoxy-2-methylpropane (CID 104762105) is 1-isothiocyanato-2-methoxy-2-methylpropane.
What is the SMILES notation for 1-isothiocyanato-2-methoxy-2-methylpropane?
The canonical SMILES for 1-isothiocyanato-2-methoxy-2-methylpropane is COC(C)(C)CN=C=S.
What is the InChIKey of 1-isothiocyanato-2-methoxy-2-methylpropane?
The InChIKey is VHSKPSRVLZGIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS/c1-6(2,8-3)4-7-5-9/h4H2,1-3H3.
What are the key properties of 1-isothiocyanato-2-methoxy-2-methylpropane?
1-isothiocyanato-2-methoxy-2-methylpropane has a molecular weight of 145.23 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2-methoxy-2-methylpropane is sourced from PubChem (CID 104762105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).