(2-methyl-3-oxobutan-2-yl) thiocyanate

C6H9NOS — CID 14195165

IUPAC(2-methyl-3-oxobutan-2-yl) thiocyanate
SMILESCC(=O)C(C)(C)SC#N
InChIInChI=1S/C6H9NOS/c1-5(8)6(2,3)9-4-7/h1-3H3
InChIKeyIRKPTVMKHBIMGP-UHFFFAOYSA-N
MW143.21 g/mol
LogP1.57
Rot. Bonds2

About (2-methyl-3-oxobutan-2-yl) thiocyanate

(2-methyl-3-oxobutan-2-yl) thiocyanate (PubChem CID 14195165) has the molecular formula C6H9NOS and a molecular weight of 143.21 g/mol. Its IUPAC name is (2-methyl-3-oxobutan-2-yl) thiocyanate.

Molecular Properties

Compound Name(2-methyl-3-oxobutan-2-yl) thiocyanate
PubChem CID14195165
Molecular FormulaC6H9NOS
Molecular Weight143.21 g/mol
Exact Mass143.04
IUPAC Name(2-methyl-3-oxobutan-2-yl) thiocyanate
SMILESCC(=O)C(C)(C)SC#N
InChIInChI=1S/C6H9NOS/c1-5(8)6(2,3)9-4-7/h1-3H3
InChIKeyIRKPTVMKHBIMGP-UHFFFAOYSA-N
XLogP1.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxobutan-2-yl) thiocyanate?
The IUPAC name of (2-methyl-3-oxobutan-2-yl) thiocyanate (CID 14195165) is (2-methyl-3-oxobutan-2-yl) thiocyanate.
What is the SMILES notation for (2-methyl-3-oxobutan-2-yl) thiocyanate?
The canonical SMILES for (2-methyl-3-oxobutan-2-yl) thiocyanate is CC(=O)C(C)(C)SC#N.
What is the InChIKey of (2-methyl-3-oxobutan-2-yl) thiocyanate?
The InChIKey is IRKPTVMKHBIMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS/c1-5(8)6(2,3)9-4-7/h1-3H3.
What are the key properties of (2-methyl-3-oxobutan-2-yl) thiocyanate?
(2-methyl-3-oxobutan-2-yl) thiocyanate has a molecular weight of 143.21 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxobutan-2-yl) thiocyanate is sourced from PubChem (CID 14195165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).