S-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl] ethanethioate

C13H26O3S — CID 137402307

IUPACS-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl] ethanethioate
SMILESCC(=O)SCCOC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C13H26O3S/c1-11(14)17-10-9-16-13(5,6)7-8-15-12(2,3)4/h7-10H2,1-6H3
InChIKeyHKLPDGSOBRDLNR-UHFFFAOYSA-N
MW262.41 g/mol
LogP3.27
Rot. Bonds7

About S-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl] ethanethioate

S-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl] ethanethioate (PubChem CID 137402307) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is S-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl] ethanethioate
PubChem CID137402307
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC NameS-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl] ethanethioate
SMILESCC(=O)SCCOC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C13H26O3S/c1-11(14)17-10-9-16-13(5,6)7-8-15-12(2,3)4/h7-10H2,1-6H3
InChIKeyHKLPDGSOBRDLNR-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 53.27
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-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl] ethanethioate?
The IUPAC name of S-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl] ethanethioate (CID 137402307) is S-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl] ethanethioate?
The canonical SMILES for S-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl] ethanethioate is CC(=O)SCCOC(C)(C)CCOC(C)(C)C.
What is the InChIKey of S-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl] ethanethioate?
The InChIKey is HKLPDGSOBRDLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-11(14)17-10-9-16-13(5,6)7-8-15-12(2,3)4/h7-10H2,1-6H3.
What are the key properties of S-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl] ethanethioate?
S-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl] ethanethioate has a molecular weight of 262.41 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl] ethanethioate is sourced from PubChem (CID 137402307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).