bis(2-methylpropyl) 2-sulfanylpropanedioate

C11H20O4S — CID 151854419

IUPACbis(2-methylpropyl) 2-sulfanylpropanedioate
SMILESCC(C)COC(=O)C(S)C(=O)OCC(C)C
InChIInChI=1S/C11H20O4S/c1-7(2)5-14-10(12)9(16)11(13)15-6-8(3)4/h7-9,16H,5-6H2,1-4H3
InChIKeySJJJSUJGMFHMAY-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.68
Rot. Bonds6

About bis(2-methylpropyl) 2-sulfanylpropanedioate

bis(2-methylpropyl) 2-sulfanylpropanedioate (PubChem CID 151854419) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-sulfanylpropanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-sulfanylpropanedioate
PubChem CID151854419
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Namebis(2-methylpropyl) 2-sulfanylpropanedioate
SMILESCC(C)COC(=O)C(S)C(=O)OCC(C)C
InChIInChI=1S/C11H20O4S/c1-7(2)5-14-10(12)9(16)11(13)15-6-8(3)4/h7-9,16H,5-6H2,1-4H3
InChIKeySJJJSUJGMFHMAY-UHFFFAOYSA-N
XLogP1.68
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze bis(2-methylpropyl) 2-sulfanylpropanedioate 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 bis(2-methylpropyl) 2-sulfanylpropanedioate?
The IUPAC name of bis(2-methylpropyl) 2-sulfanylpropanedioate (CID 151854419) is bis(2-methylpropyl) 2-sulfanylpropanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-sulfanylpropanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-sulfanylpropanedioate is CC(C)COC(=O)C(S)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-sulfanylpropanedioate?
The InChIKey is SJJJSUJGMFHMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-7(2)5-14-10(12)9(16)11(13)15-6-8(3)4/h7-9,16H,5-6H2,1-4H3.
What are the key properties of bis(2-methylpropyl) 2-sulfanylpropanedioate?
bis(2-methylpropyl) 2-sulfanylpropanedioate has a molecular weight of 248.34 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-sulfanylpropanedioate is sourced from PubChem (CID 151854419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).