5-methyloxolane-3-carbonyl isothiocyanate

C7H9NO2S — CID 114826292

IUPAC5-methyloxolane-3-carbonyl isothiocyanate
SMILESCC1CC(C(=O)N=C=S)CO1
InChIInChI=1S/C7H9NO2S/c1-5-2-6(3-10-5)7(9)8-4-11/h5-6H,2-3H2,1H3
InChIKeyWRRIRNOWMGQPLD-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.04
Rot. Bonds1

About 5-methyloxolane-3-carbonyl isothiocyanate

5-methyloxolane-3-carbonyl isothiocyanate (PubChem CID 114826292) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 5-methyloxolane-3-carbonyl isothiocyanate.

Molecular Properties

Compound Name5-methyloxolane-3-carbonyl isothiocyanate
PubChem CID114826292
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name5-methyloxolane-3-carbonyl isothiocyanate
SMILESCC1CC(C(=O)N=C=S)CO1
InChIInChI=1S/C7H9NO2S/c1-5-2-6(3-10-5)7(9)8-4-11/h5-6H,2-3H2,1H3
InChIKeyWRRIRNOWMGQPLD-UHFFFAOYSA-N
XLogP1.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.04
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 5-methyloxolane-3-carbonyl isothiocyanate?
The IUPAC name of 5-methyloxolane-3-carbonyl isothiocyanate (CID 114826292) is 5-methyloxolane-3-carbonyl isothiocyanate.
What is the SMILES notation for 5-methyloxolane-3-carbonyl isothiocyanate?
The canonical SMILES for 5-methyloxolane-3-carbonyl isothiocyanate is CC1CC(C(=O)N=C=S)CO1.
What is the InChIKey of 5-methyloxolane-3-carbonyl isothiocyanate?
The InChIKey is WRRIRNOWMGQPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-5-2-6(3-10-5)7(9)8-4-11/h5-6H,2-3H2,1H3.
What are the key properties of 5-methyloxolane-3-carbonyl isothiocyanate?
5-methyloxolane-3-carbonyl isothiocyanate has a molecular weight of 171.22 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyloxolane-3-carbonyl isothiocyanate is sourced from PubChem (CID 114826292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).