1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate

C15H20O4S — CID 91716758

IUPAC1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate
SMILESCSc1ccc(OC(=O)CCC(=O)OCC(C)C)cc1
InChIInChI=1S/C15H20O4S/c1-11(2)10-18-14(16)8-9-15(17)19-12-4-6-13(20-3)7-5-12/h4-7,11H,8-10H2,1-3H3
InChIKeyCKQKBWJIDRXIHN-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.29
Rot. Bonds7

About 1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate

1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate (PubChem CID 91716758) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate
PubChem CID91716758
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate
SMILESCSc1ccc(OC(=O)CCC(=O)OCC(C)C)cc1
InChIInChI=1S/C15H20O4S/c1-11(2)10-18-14(16)8-9-15(17)19-12-4-6-13(20-3)7-5-12/h4-7,11H,8-10H2,1-3H3
InChIKeyCKQKBWJIDRXIHN-UHFFFAOYSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate (CID 91716758) is 1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate is CSc1ccc(OC(=O)CCC(=O)OCC(C)C)cc1.
What is the InChIKey of 1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate?
The InChIKey is CKQKBWJIDRXIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-11(2)10-18-14(16)8-9-15(17)19-12-4-6-13(20-3)7-5-12/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate?
1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate has a molecular weight of 296.39 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate is sourced from PubChem (CID 91716758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).