dimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate

C11H20O4S — CID 11032236

IUPACdimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate
SMILESCOC(=O)C(C)(CSC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H20O4S/c1-10(2,3)16-7-11(4,8(12)14-5)9(13)15-6/h7H2,1-6H3
InChIKeyVKRAUZHAZDZNSM-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.87
Rot. Bonds4

About dimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate

dimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate (PubChem CID 11032236) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is dimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate
PubChem CID11032236
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Namedimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate
SMILESCOC(=O)C(C)(CSC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H20O4S/c1-10(2,3)16-7-11(4,8(12)14-5)9(13)15-6/h7H2,1-6H3
InChIKeyVKRAUZHAZDZNSM-UHFFFAOYSA-N
XLogP1.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate?
The IUPAC name of dimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate (CID 11032236) is dimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate is COC(=O)C(C)(CSC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate?
The InChIKey is VKRAUZHAZDZNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-10(2,3)16-7-11(4,8(12)14-5)9(13)15-6/h7H2,1-6H3.
What are the key properties of dimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate?
dimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate has a molecular weight of 248.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate is sourced from PubChem (CID 11032236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).