3,3-dimethylbutanoyl isothiocyanate

C7H11NOS — CID 16771489

IUPAC3,3-dimethylbutanoyl isothiocyanate
SMILESCC(C)(C)CC(=O)N=C=S
InChIInChI=1S/C7H11NOS/c1-7(2,3)4-6(9)8-5-10/h4H2,1-3H3
InChIKeyLURZKZNDLSFLHH-UHFFFAOYSA-N
MW157.24 g/mol
LogP2.05
Rot. Bonds1

About 3,3-dimethylbutanoyl isothiocyanate

3,3-dimethylbutanoyl isothiocyanate (PubChem CID 16771489) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is 3,3-dimethylbutanoyl isothiocyanate.

Molecular Properties

Compound Name3,3-dimethylbutanoyl isothiocyanate
PubChem CID16771489
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC Name3,3-dimethylbutanoyl isothiocyanate
SMILESCC(C)(C)CC(=O)N=C=S
InChIInChI=1S/C7H11NOS/c1-7(2,3)4-6(9)8-5-10/h4H2,1-3H3
InChIKeyLURZKZNDLSFLHH-UHFFFAOYSA-N
XLogP2.05
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 52.05
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 3,3-dimethylbutanoyl isothiocyanate?
The IUPAC name of 3,3-dimethylbutanoyl isothiocyanate (CID 16771489) is 3,3-dimethylbutanoyl isothiocyanate.
What is the SMILES notation for 3,3-dimethylbutanoyl isothiocyanate?
The canonical SMILES for 3,3-dimethylbutanoyl isothiocyanate is CC(C)(C)CC(=O)N=C=S.
What is the InChIKey of 3,3-dimethylbutanoyl isothiocyanate?
The InChIKey is LURZKZNDLSFLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS/c1-7(2,3)4-6(9)8-5-10/h4H2,1-3H3.
What are the key properties of 3,3-dimethylbutanoyl isothiocyanate?
3,3-dimethylbutanoyl isothiocyanate has a molecular weight of 157.24 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutanoyl isothiocyanate is sourced from PubChem (CID 16771489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).