S-(2-methoxyethyl) 2-methyl-2-pentoxypropanethioate

C12H24O3S — CID 89371192

IUPACS-(2-methoxyethyl) 2-methyl-2-pentoxypropanethioate
SMILESCCCCCOC(C)(C)C(=O)SCCOC
InChIInChI=1S/C12H24O3S/c1-5-6-7-8-15-12(2,3)11(13)16-10-9-14-4/h5-10H2,1-4H3
InChIKeyAMIXOQJKSDVVON-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.88
Rot. Bonds9

About S-(2-methoxyethyl) 2-methyl-2-pentoxypropanethioate

S-(2-methoxyethyl) 2-methyl-2-pentoxypropanethioate (PubChem CID 89371192) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is S-(2-methoxyethyl) 2-methyl-2-pentoxypropanethioate.

Molecular Properties

Compound NameS-(2-methoxyethyl) 2-methyl-2-pentoxypropanethioate
PubChem CID89371192
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC NameS-(2-methoxyethyl) 2-methyl-2-pentoxypropanethioate
SMILESCCCCCOC(C)(C)C(=O)SCCOC
InChIInChI=1S/C12H24O3S/c1-5-6-7-8-15-12(2,3)11(13)16-10-9-14-4/h5-10H2,1-4H3
InChIKeyAMIXOQJKSDVVON-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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-methyl-2-pentoxypropanethioate?
The IUPAC name of S-(2-methoxyethyl) 2-methyl-2-pentoxypropanethioate (CID 89371192) is S-(2-methoxyethyl) 2-methyl-2-pentoxypropanethioate.
What is the SMILES notation for S-(2-methoxyethyl) 2-methyl-2-pentoxypropanethioate?
The canonical SMILES for S-(2-methoxyethyl) 2-methyl-2-pentoxypropanethioate is CCCCCOC(C)(C)C(=O)SCCOC.
What is the InChIKey of S-(2-methoxyethyl) 2-methyl-2-pentoxypropanethioate?
The InChIKey is AMIXOQJKSDVVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-5-6-7-8-15-12(2,3)11(13)16-10-9-14-4/h5-10H2,1-4H3.
What are the key properties of S-(2-methoxyethyl) 2-methyl-2-pentoxypropanethioate?
S-(2-methoxyethyl) 2-methyl-2-pentoxypropanethioate has a molecular weight of 248.39 g/mol, XLogP of 2.88, 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-methyl-2-pentoxypropanethioate is sourced from PubChem (CID 89371192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).