S-(2-methoxyethyl) 2,2-dimethyl-4-propoxybutanethioate

C12H24O3S — CID 89371306

IUPACS-(2-methoxyethyl) 2,2-dimethyl-4-propoxybutanethioate
SMILESCCCOCCC(C)(C)C(=O)SCCOC
InChIInChI=1S/C12H24O3S/c1-5-7-15-8-6-12(2,3)11(13)16-10-9-14-4/h5-10H2,1-4H3
InChIKeyRDKVTEYZCUFWRA-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.74
Rot. Bonds9

About S-(2-methoxyethyl) 2,2-dimethyl-4-propoxybutanethioate

S-(2-methoxyethyl) 2,2-dimethyl-4-propoxybutanethioate (PubChem CID 89371306) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is S-(2-methoxyethyl) 2,2-dimethyl-4-propoxybutanethioate.

Molecular Properties

Compound NameS-(2-methoxyethyl) 2,2-dimethyl-4-propoxybutanethioate
PubChem CID89371306
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC NameS-(2-methoxyethyl) 2,2-dimethyl-4-propoxybutanethioate
SMILESCCCOCCC(C)(C)C(=O)SCCOC
InChIInChI=1S/C12H24O3S/c1-5-7-15-8-6-12(2,3)11(13)16-10-9-14-4/h5-10H2,1-4H3
InChIKeyRDKVTEYZCUFWRA-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-methoxyethyl) 2,2-dimethyl-4-propoxybutanethioate?
The IUPAC name of S-(2-methoxyethyl) 2,2-dimethyl-4-propoxybutanethioate (CID 89371306) is S-(2-methoxyethyl) 2,2-dimethyl-4-propoxybutanethioate.
What is the SMILES notation for S-(2-methoxyethyl) 2,2-dimethyl-4-propoxybutanethioate?
The canonical SMILES for S-(2-methoxyethyl) 2,2-dimethyl-4-propoxybutanethioate is CCCOCCC(C)(C)C(=O)SCCOC.
What is the InChIKey of S-(2-methoxyethyl) 2,2-dimethyl-4-propoxybutanethioate?
The InChIKey is RDKVTEYZCUFWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-5-7-15-8-6-12(2,3)11(13)16-10-9-14-4/h5-10H2,1-4H3.
What are the key properties of S-(2-methoxyethyl) 2,2-dimethyl-4-propoxybutanethioate?
S-(2-methoxyethyl) 2,2-dimethyl-4-propoxybutanethioate has a molecular weight of 248.39 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxyethyl) 2,2-dimethyl-4-propoxybutanethioate is sourced from PubChem (CID 89371306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).