methyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate

C13H24N2O2S — CID 136984947

IUPACmethyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)/N=C1/NC(C)(C)CCS1
InChIInChI=1S/C13H24N2O2S/c1-9(2)8-10(11(16)17-5)14-12-15-13(3,4)6-7-18-12/h9-10H,6-8H2,1-5H3,(H,14,15)
InChIKeyWHVWQOOZMLQJAD-UHFFFAOYSA-N
MW272.41 g/mol
LogP2.44
Rot. Bonds4

About methyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate

methyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate (PubChem CID 136984947) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is methyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate
PubChem CID136984947
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Namemethyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)/N=C1/NC(C)(C)CCS1
InChIInChI=1S/C13H24N2O2S/c1-9(2)8-10(11(16)17-5)14-12-15-13(3,4)6-7-18-12/h9-10H,6-8H2,1-5H3,(H,14,15)
InChIKeyWHVWQOOZMLQJAD-UHFFFAOYSA-N
XLogP2.44
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate 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 methyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate (CID 136984947) is methyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)/N=C1/NC(C)(C)CCS1.
What is the InChIKey of methyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate?
The InChIKey is WHVWQOOZMLQJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-9(2)8-10(11(16)17-5)14-12-15-13(3,4)6-7-18-12/h9-10H,6-8H2,1-5H3,(H,14,15).
What are the key properties of methyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate?
methyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate has a molecular weight of 272.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]-4-methylpentanoate is sourced from PubChem (CID 136984947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).