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

C10H20O2S — CID 88961294

IUPACS-[3-(3-methylbutoxy)propyl] ethanethioate
SMILESCC(=O)SCCCOCCC(C)C
InChIInChI=1S/C10H20O2S/c1-9(2)5-7-12-6-4-8-13-10(3)11/h9H,4-8H2,1-3H3
InChIKeyXNJHJZZEIQNDRK-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.72
Rot. Bonds7

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

S-[3-(3-methylbutoxy)propyl] ethanethioate (PubChem CID 88961294) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is S-[3-(3-methylbutoxy)propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-methylbutoxy)propyl] ethanethioate
PubChem CID88961294
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC NameS-[3-(3-methylbutoxy)propyl] ethanethioate
SMILESCC(=O)SCCCOCCC(C)C
InChIInChI=1S/C10H20O2S/c1-9(2)5-7-12-6-4-8-13-10(3)11/h9H,4-8H2,1-3H3
InChIKeyXNJHJZZEIQNDRK-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.72
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-[3-(3-methylbutoxy)propyl] ethanethioate?
The IUPAC name of S-[3-(3-methylbutoxy)propyl] ethanethioate (CID 88961294) is S-[3-(3-methylbutoxy)propyl] ethanethioate.
What is the SMILES notation for S-[3-(3-methylbutoxy)propyl] ethanethioate?
The canonical SMILES for S-[3-(3-methylbutoxy)propyl] ethanethioate is CC(=O)SCCCOCCC(C)C.
What is the InChIKey of S-[3-(3-methylbutoxy)propyl] ethanethioate?
The InChIKey is XNJHJZZEIQNDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-9(2)5-7-12-6-4-8-13-10(3)11/h9H,4-8H2,1-3H3.
What are the key properties of S-[3-(3-methylbutoxy)propyl] ethanethioate?
S-[3-(3-methylbutoxy)propyl] ethanethioate has a molecular weight of 204.33 g/mol, XLogP of 2.72, 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)propyl] ethanethioate is sourced from PubChem (CID 88961294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).