2-methylbutanoyl isothiocyanate

C6H9NOS — CID 43514652

IUPAC2-methylbutanoyl isothiocyanate
SMILESCCC(C)C(=O)N=C=S
InChIInChI=1S/C6H9NOS/c1-3-5(2)6(8)7-4-9/h5H,3H2,1-2H3
InChIKeyWORLIINMNLIVKR-UHFFFAOYSA-N
MW143.21 g/mol
LogP1.66
Rot. Bonds2

About 2-methylbutanoyl isothiocyanate

2-methylbutanoyl isothiocyanate (PubChem CID 43514652) has the molecular formula C6H9NOS and a molecular weight of 143.21 g/mol. Its IUPAC name is 2-methylbutanoyl isothiocyanate.

Molecular Properties

Compound Name2-methylbutanoyl isothiocyanate
PubChem CID43514652
Molecular FormulaC6H9NOS
Molecular Weight143.21 g/mol
Exact Mass143.04
IUPAC Name2-methylbutanoyl isothiocyanate
SMILESCCC(C)C(=O)N=C=S
InChIInChI=1S/C6H9NOS/c1-3-5(2)6(8)7-4-9/h5H,3H2,1-2H3
InChIKeyWORLIINMNLIVKR-UHFFFAOYSA-N
XLogP1.66
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methylbutanoyl isothiocyanate?
The IUPAC name of 2-methylbutanoyl isothiocyanate (CID 43514652) is 2-methylbutanoyl isothiocyanate.
What is the SMILES notation for 2-methylbutanoyl isothiocyanate?
The canonical SMILES for 2-methylbutanoyl isothiocyanate is CCC(C)C(=O)N=C=S.
What is the InChIKey of 2-methylbutanoyl isothiocyanate?
The InChIKey is WORLIINMNLIVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS/c1-3-5(2)6(8)7-4-9/h5H,3H2,1-2H3.
What are the key properties of 2-methylbutanoyl isothiocyanate?
2-methylbutanoyl isothiocyanate has a molecular weight of 143.21 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutanoyl isothiocyanate is sourced from PubChem (CID 43514652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).