methyl 3-[tert-butyl(methoxy)phosphinothioyl]-2,2-dimethylbutanoate

C12H25O3PS — CID 121309984

IUPACmethyl 3-[tert-butyl(methoxy)phosphinothioyl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)C(C)P(=S)(OC)C(C)(C)C
InChIInChI=1S/C12H25O3PS/c1-9(12(5,6)10(13)14-7)16(17,15-8)11(2,3)4/h9H,1-8H3
InChIKeyQJKMJBXRLNRKTM-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.41
Rot. Bonds4

About methyl 3-[tert-butyl(methoxy)phosphinothioyl]-2,2-dimethylbutanoate

methyl 3-[tert-butyl(methoxy)phosphinothioyl]-2,2-dimethylbutanoate (PubChem CID 121309984) has the molecular formula C12H25O3PS and a molecular weight of 280.37 g/mol. Its IUPAC name is methyl 3-[tert-butyl(methoxy)phosphinothioyl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 3-[tert-butyl(methoxy)phosphinothioyl]-2,2-dimethylbutanoate
PubChem CID121309984
Molecular FormulaC12H25O3PS
Molecular Weight280.37 g/mol
Exact Mass280.13
IUPAC Namemethyl 3-[tert-butyl(methoxy)phosphinothioyl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)C(C)P(=S)(OC)C(C)(C)C
InChIInChI=1S/C12H25O3PS/c1-9(12(5,6)10(13)14-7)16(17,15-8)11(2,3)4/h9H,1-8H3
InChIKeyQJKMJBXRLNRKTM-UHFFFAOYSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[tert-butyl(methoxy)phosphinothioyl]-2,2-dimethylbutanoate 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 3-[tert-butyl(methoxy)phosphinothioyl]-2,2-dimethylbutanoate?
The IUPAC name of methyl 3-[tert-butyl(methoxy)phosphinothioyl]-2,2-dimethylbutanoate (CID 121309984) is methyl 3-[tert-butyl(methoxy)phosphinothioyl]-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 3-[tert-butyl(methoxy)phosphinothioyl]-2,2-dimethylbutanoate?
The canonical SMILES for methyl 3-[tert-butyl(methoxy)phosphinothioyl]-2,2-dimethylbutanoate is COC(=O)C(C)(C)C(C)P(=S)(OC)C(C)(C)C.
What is the InChIKey of methyl 3-[tert-butyl(methoxy)phosphinothioyl]-2,2-dimethylbutanoate?
The InChIKey is QJKMJBXRLNRKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O3PS/c1-9(12(5,6)10(13)14-7)16(17,15-8)11(2,3)4/h9H,1-8H3.
What are the key properties of methyl 3-[tert-butyl(methoxy)phosphinothioyl]-2,2-dimethylbutanoate?
methyl 3-[tert-butyl(methoxy)phosphinothioyl]-2,2-dimethylbutanoate has a molecular weight of 280.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tert-butyl(methoxy)phosphinothioyl]-2,2-dimethylbutanoate is sourced from PubChem (CID 121309984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).