2-isothiocyanato-2-methylpropane

C5H9NS — CID 11544

IUPAC2-isothiocyanato-2-methylpropane
SMILESCC(C)(C)N=C=S
InChIInChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3
InChIKeyZFWFRTVIIMTOLY-UHFFFAOYSA-N
MW115.20 g/mol
LogP1.89
Rot. Bonds

About 2-isothiocyanato-2-methylpropane

2-isothiocyanato-2-methylpropane (PubChem CID 11544) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is 2-isothiocyanato-2-methylpropane.

Molecular Properties

Compound Name2-isothiocyanato-2-methylpropane
PubChem CID11544
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name2-isothiocyanato-2-methylpropane
SMILESCC(C)(C)N=C=S
InChIInChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3
InChIKeyZFWFRTVIIMTOLY-UHFFFAOYSA-N
XLogP1.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 51.89
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 2-isothiocyanato-2-methylpropane 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 2-isothiocyanato-2-methylpropane?
The IUPAC name of 2-isothiocyanato-2-methylpropane (CID 11544) is 2-isothiocyanato-2-methylpropane.
What is the SMILES notation for 2-isothiocyanato-2-methylpropane?
The canonical SMILES for 2-isothiocyanato-2-methylpropane is CC(C)(C)N=C=S.
What is the InChIKey of 2-isothiocyanato-2-methylpropane?
The InChIKey is ZFWFRTVIIMTOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3.
What are the key properties of 2-isothiocyanato-2-methylpropane?
2-isothiocyanato-2-methylpropane has a molecular weight of 115.20 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-2-methylpropane is sourced from PubChem (CID 11544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).