3-methylbutanoyl isothiocyanate

C6H9NOS — CID 43395585

IUPAC3-methylbutanoyl isothiocyanate
SMILESCC(C)CC(=O)N=C=S
InChIInChI=1S/C6H9NOS/c1-5(2)3-6(8)7-4-9/h5H,3H2,1-2H3
InChIKeyLAJGSTFFYMRWDX-UHFFFAOYSA-N
MW143.21 g/mol
LogP1.66
Rot. Bonds2

About 3-methylbutanoyl isothiocyanate

3-methylbutanoyl isothiocyanate (PubChem CID 43395585) has the molecular formula C6H9NOS and a molecular weight of 143.21 g/mol. Its IUPAC name is 3-methylbutanoyl isothiocyanate.

Molecular Properties

Compound Name3-methylbutanoyl isothiocyanate
PubChem CID43395585
Molecular FormulaC6H9NOS
Molecular Weight143.21 g/mol
Exact Mass143.04
IUPAC Name3-methylbutanoyl isothiocyanate
SMILESCC(C)CC(=O)N=C=S
InChIInChI=1S/C6H9NOS/c1-5(2)3-6(8)7-4-9/h5H,3H2,1-2H3
InChIKeyLAJGSTFFYMRWDX-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'}

Analyze 3-methylbutanoyl isothiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoyl isothiocyanate?
The IUPAC name of 3-methylbutanoyl isothiocyanate (CID 43395585) is 3-methylbutanoyl isothiocyanate.
What is the SMILES notation for 3-methylbutanoyl isothiocyanate?
The canonical SMILES for 3-methylbutanoyl isothiocyanate is CC(C)CC(=O)N=C=S.
What is the InChIKey of 3-methylbutanoyl isothiocyanate?
The InChIKey is LAJGSTFFYMRWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS/c1-5(2)3-6(8)7-4-9/h5H,3H2,1-2H3.
What are the key properties of 3-methylbutanoyl isothiocyanate?
3-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 3-methylbutanoyl isothiocyanate is sourced from PubChem (CID 43395585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).