S-[3-(3-methylbutoxy)butyl] ethanethioate

C11H22O2S — CID 89360902

IUPACS-[3-(3-methylbutoxy)butyl] ethanethioate
SMILESCC(=O)SCCC(C)OCCC(C)C
InChIInChI=1S/C11H22O2S/c1-9(2)5-7-13-10(3)6-8-14-11(4)12/h9-10H,5-8H2,1-4H3
InChIKeyXBYDHRJPKDGPTK-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.11
Rot. Bonds7

About S-[3-(3-methylbutoxy)butyl] ethanethioate

S-[3-(3-methylbutoxy)butyl] ethanethioate (PubChem CID 89360902) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is S-[3-(3-methylbutoxy)butyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-methylbutoxy)butyl] ethanethioate
PubChem CID89360902
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC NameS-[3-(3-methylbutoxy)butyl] ethanethioate
SMILESCC(=O)SCCC(C)OCCC(C)C
InChIInChI=1S/C11H22O2S/c1-9(2)5-7-13-10(3)6-8-14-11(4)12/h9-10H,5-8H2,1-4H3
InChIKeyXBYDHRJPKDGPTK-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[3-(3-methylbutoxy)butyl] ethanethioate?
The IUPAC name of S-[3-(3-methylbutoxy)butyl] ethanethioate (CID 89360902) is S-[3-(3-methylbutoxy)butyl] ethanethioate.
What is the SMILES notation for S-[3-(3-methylbutoxy)butyl] ethanethioate?
The canonical SMILES for S-[3-(3-methylbutoxy)butyl] ethanethioate is CC(=O)SCCC(C)OCCC(C)C.
What is the InChIKey of S-[3-(3-methylbutoxy)butyl] ethanethioate?
The InChIKey is XBYDHRJPKDGPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-9(2)5-7-13-10(3)6-8-14-11(4)12/h9-10H,5-8H2,1-4H3.
What are the key properties of S-[3-(3-methylbutoxy)butyl] ethanethioate?
S-[3-(3-methylbutoxy)butyl] ethanethioate has a molecular weight of 218.36 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-methylbutoxy)butyl] ethanethioate is sourced from PubChem (CID 89360902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).