diethyl 2-(tert-butylsulfanylmethyl)propanedioate

C12H22O4S — CID 57141018

IUPACdiethyl 2-(tert-butylsulfanylmethyl)propanedioate
SMILESCCOC(=O)C(CSC(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H22O4S/c1-6-15-10(13)9(11(14)16-7-2)8-17-12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyCUDUXVSALNTBDQ-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.26
Rot. Bonds6

About diethyl 2-(tert-butylsulfanylmethyl)propanedioate

diethyl 2-(tert-butylsulfanylmethyl)propanedioate (PubChem CID 57141018) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is diethyl 2-(tert-butylsulfanylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(tert-butylsulfanylmethyl)propanedioate
PubChem CID57141018
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Namediethyl 2-(tert-butylsulfanylmethyl)propanedioate
SMILESCCOC(=O)C(CSC(C)(C)C)C(=O)OCC
InChIInChI=1S/C12H22O4S/c1-6-15-10(13)9(11(14)16-7-2)8-17-12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyCUDUXVSALNTBDQ-UHFFFAOYSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-(tert-butylsulfanylmethyl)propanedioate 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

tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 139622070
diethyl 2-(iodomethyl)propanedioate
CID 71339629
ethyl 2-benzamido-3-tert-butylsulfanylpropanoate
CID 68746269
diethyl 2-(3,3-diethoxy-2,2-dimethylbutyl)propanedioate
CID 59732132
ethyl 2-[butanoyl-(2-oxobutylamino)amino]-3-tert-butylsulfanylpropanoate
CID 87560650
ethyl 2-methyl-2-(2-methylpropylsulfanyl)propanoate
CID 116853881
ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate
CID 138376815
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
diethyl (2R,3R)-2,3-bis(1,1-dimethoxyethoxy)butanedioate
CID 25110848
diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate
CID 103021733
diethyl 2-(2,2-dimethylpropanoylamino)propanedioate
CID 43423034

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(tert-butylsulfanylmethyl)propanedioate?
The IUPAC name of diethyl 2-(tert-butylsulfanylmethyl)propanedioate (CID 57141018) is diethyl 2-(tert-butylsulfanylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(tert-butylsulfanylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(tert-butylsulfanylmethyl)propanedioate is CCOC(=O)C(CSC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(tert-butylsulfanylmethyl)propanedioate?
The InChIKey is CUDUXVSALNTBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-6-15-10(13)9(11(14)16-7-2)8-17-12(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of diethyl 2-(tert-butylsulfanylmethyl)propanedioate?
diethyl 2-(tert-butylsulfanylmethyl)propanedioate has a molecular weight of 262.37 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(tert-butylsulfanylmethyl)propanedioate is sourced from PubChem (CID 57141018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).