3-methylbutan-2-yl thiocyanate

C6H11NS — CID 71364613

IUPAC3-methylbutan-2-yl thiocyanate
SMILESCC(C)C(C)SC#N
InChIInChI=1S/C6H11NS/c1-5(2)6(3)8-4-7/h5-6H,1-3H3
InChIKeyAZVJCFWSFGVPBO-UHFFFAOYSA-N
MW129.23 g/mol
LogP2.25
Rot. Bonds2

About 3-methylbutan-2-yl thiocyanate

3-methylbutan-2-yl thiocyanate (PubChem CID 71364613) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 3-methylbutan-2-yl thiocyanate.

Molecular Properties

Compound Name3-methylbutan-2-yl thiocyanate
PubChem CID71364613
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name3-methylbutan-2-yl thiocyanate
SMILESCC(C)C(C)SC#N
InChIInChI=1S/C6H11NS/c1-5(2)6(3)8-4-7/h5-6H,1-3H3
InChIKeyAZVJCFWSFGVPBO-UHFFFAOYSA-N
XLogP2.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methylbutan-2-yl thiocyanate?
The IUPAC name of 3-methylbutan-2-yl thiocyanate (CID 71364613) is 3-methylbutan-2-yl thiocyanate.
What is the SMILES notation for 3-methylbutan-2-yl thiocyanate?
The canonical SMILES for 3-methylbutan-2-yl thiocyanate is CC(C)C(C)SC#N.
What is the InChIKey of 3-methylbutan-2-yl thiocyanate?
The InChIKey is AZVJCFWSFGVPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-5(2)6(3)8-4-7/h5-6H,1-3H3.
What are the key properties of 3-methylbutan-2-yl thiocyanate?
3-methylbutan-2-yl thiocyanate has a molecular weight of 129.23 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl thiocyanate is sourced from PubChem (CID 71364613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).