3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate

C14H26O4S — CID 54467588

IUPAC3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate
SMILESCCOC(=O)C(CSC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O4S/c1-8-17-11(15)10(9-19-14(5,6)7)12(16)18-13(2,3)4/h10H,8-9H2,1-7H3
InChIKeyXGACVFHHIWJQPF-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.04
Rot. Bonds5

About 3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate

3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate (PubChem CID 54467588) has the molecular formula C14H26O4S and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate
PubChem CID54467588
Molecular FormulaC14H26O4S
Molecular Weight290.43 g/mol
Exact Mass290.16
IUPAC Name3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate
SMILESCCOC(=O)C(CSC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O4S/c1-8-17-11(15)10(9-19-14(5,6)7)12(16)18-13(2,3)4/h10H,8-9H2,1-7H3
InChIKeyXGACVFHHIWJQPF-UHFFFAOYSA-N
XLogP3.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.04
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 3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate (CID 54467588) is 3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate is CCOC(=O)C(CSC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate?
The InChIKey is XGACVFHHIWJQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S/c1-8-17-11(15)10(9-19-14(5,6)7)12(16)18-13(2,3)4/h10H,8-9H2,1-7H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate?
3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate has a molecular weight of 290.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate is sourced from PubChem (CID 54467588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).