S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanethioate

C11H22O2S — CID 169313003

IUPACS-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)OCCSC(=O)C(C)(C)C
InChIInChI=1S/C11H22O2S/c1-10(2,3)9(12)14-8-7-13-11(4,5)6/h7-8H2,1-6H3
InChIKeyAZKLMJONXOLPLY-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.11
Rot. Bonds3

About S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanethioate

S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanethioate (PubChem CID 169313003) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanethioate
PubChem CID169313003
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC NameS-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)OCCSC(=O)C(C)(C)C
InChIInChI=1S/C11H22O2S/c1-10(2,3)9(12)14-8-7-13-11(4,5)6/h7-8H2,1-6H3
InChIKeyAZKLMJONXOLPLY-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanethioate (CID 169313003) is S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanethioate is CC(C)(C)OCCSC(=O)C(C)(C)C.
What is the InChIKey of S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanethioate?
The InChIKey is AZKLMJONXOLPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-10(2,3)9(12)14-8-7-13-11(4,5)6/h7-8H2,1-6H3.
What are the key properties of S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanethioate?
S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanethioate has a molecular weight of 218.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 169313003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).