2-isothiocyanato-2-methylbutanoic acid

C6H9NO2S — CID 87246203

IUPAC2-isothiocyanato-2-methylbutanoic acid
SMILESCCC(C)(N=C=S)C(=O)O
InChIInChI=1S/C6H9NO2S/c1-3-6(2,5(8)9)7-4-10/h3H2,1-2H3,(H,8,9)
InChIKeyOKWDQBJDKDIZMD-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.34
Rot. Bonds3

About 2-isothiocyanato-2-methylbutanoic acid

2-isothiocyanato-2-methylbutanoic acid (PubChem CID 87246203) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 2-isothiocyanato-2-methylbutanoic acid.

Molecular Properties

Compound Name2-isothiocyanato-2-methylbutanoic acid
PubChem CID87246203
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name2-isothiocyanato-2-methylbutanoic acid
SMILESCCC(C)(N=C=S)C(=O)O
InChIInChI=1S/C6H9NO2S/c1-3-6(2,5(8)9)7-4-10/h3H2,1-2H3,(H,8,9)
InChIKeyOKWDQBJDKDIZMD-UHFFFAOYSA-N
XLogP1.34
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-isothiocyanato-2-methylbutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-isothiocyanatobutane-2-thiol
CID 174815077
2-isothiocyanato-2-methylbutane
CID 11105389
2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid
CID 175535722
(2S)-2-isothiocyanato-2-phenylpropanoic acid
CID 22873349
2-(2-carboxybutan-2-yldiazenyl)-2,3,3-trimethylbutanoic acid;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid
CID 175812572
methylimino(sulfanylidene)methane;propanoic acid
CID 158813678
2,2-diethyl-4,4-dimethyl-3-oxopentanoic acid
CID 58961056
2,2-dimethylbutanoic acid;methane
CID 159782886
magnesium;2,2-diethylpropanedioic acid;hydride
CID 173359738
(2R)-2-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid
CID 87795705
2-ethyl-2-isothiocyanatobutan-1-amine
CID 88842723
2,2,3,3-tetraethylbutanedioic acid
CID 23424098

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-2-methylbutanoic acid?
The IUPAC name of 2-isothiocyanato-2-methylbutanoic acid (CID 87246203) is 2-isothiocyanato-2-methylbutanoic acid.
What is the SMILES notation for 2-isothiocyanato-2-methylbutanoic acid?
The canonical SMILES for 2-isothiocyanato-2-methylbutanoic acid is CCC(C)(N=C=S)C(=O)O.
What is the InChIKey of 2-isothiocyanato-2-methylbutanoic acid?
The InChIKey is OKWDQBJDKDIZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-3-6(2,5(8)9)7-4-10/h3H2,1-2H3,(H,8,9).
What are the key properties of 2-isothiocyanato-2-methylbutanoic acid?
2-isothiocyanato-2-methylbutanoic acid has a molecular weight of 159.21 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-2-methylbutanoic acid is sourced from PubChem (CID 87246203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).