S-(2-methoxyethyl) 2,2-dimethyl-4-(2-methylpropoxy)butanethioate

C13H26O3S — CID 89371235

IUPACS-(2-methoxyethyl) 2,2-dimethyl-4-(2-methylpropoxy)butanethioate
SMILESCOCCSC(=O)C(C)(C)CCOCC(C)C
InChIInChI=1S/C13H26O3S/c1-11(2)10-16-7-6-13(3,4)12(14)17-9-8-15-5/h11H,6-10H2,1-5H3
InChIKeyIFQCYKMVJALMCP-UHFFFAOYSA-N
MW262.41 g/mol
LogP2.98
Rot. Bonds9

About S-(2-methoxyethyl) 2,2-dimethyl-4-(2-methylpropoxy)butanethioate

S-(2-methoxyethyl) 2,2-dimethyl-4-(2-methylpropoxy)butanethioate (PubChem CID 89371235) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is S-(2-methoxyethyl) 2,2-dimethyl-4-(2-methylpropoxy)butanethioate.

Molecular Properties

Compound NameS-(2-methoxyethyl) 2,2-dimethyl-4-(2-methylpropoxy)butanethioate
PubChem CID89371235
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC NameS-(2-methoxyethyl) 2,2-dimethyl-4-(2-methylpropoxy)butanethioate
SMILESCOCCSC(=O)C(C)(C)CCOCC(C)C
InChIInChI=1S/C13H26O3S/c1-11(2)10-16-7-6-13(3,4)12(14)17-9-8-15-5/h11H,6-10H2,1-5H3
InChIKeyIFQCYKMVJALMCP-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 52.98
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-(2-methylpropoxy)butanethioate?
The IUPAC name of S-(2-methoxyethyl) 2,2-dimethyl-4-(2-methylpropoxy)butanethioate (CID 89371235) is S-(2-methoxyethyl) 2,2-dimethyl-4-(2-methylpropoxy)butanethioate.
What is the SMILES notation for S-(2-methoxyethyl) 2,2-dimethyl-4-(2-methylpropoxy)butanethioate?
The canonical SMILES for S-(2-methoxyethyl) 2,2-dimethyl-4-(2-methylpropoxy)butanethioate is COCCSC(=O)C(C)(C)CCOCC(C)C.
What is the InChIKey of S-(2-methoxyethyl) 2,2-dimethyl-4-(2-methylpropoxy)butanethioate?
The InChIKey is IFQCYKMVJALMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-11(2)10-16-7-6-13(3,4)12(14)17-9-8-15-5/h11H,6-10H2,1-5H3.
What are the key properties of S-(2-methoxyethyl) 2,2-dimethyl-4-(2-methylpropoxy)butanethioate?
S-(2-methoxyethyl) 2,2-dimethyl-4-(2-methylpropoxy)butanethioate has a molecular weight of 262.41 g/mol, XLogP of 2.98, 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-(2-methylpropoxy)butanethioate is sourced from PubChem (CID 89371235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).