S-[2-(3-methylbutoxy)ethyl] ethanethioate

C9H18O2S — CID 118885501

IUPACS-[2-(3-methylbutoxy)ethyl] ethanethioate
SMILESCC(=O)SCCOCCC(C)C
InChIInChI=1S/C9H18O2S/c1-8(2)4-5-11-6-7-12-9(3)10/h8H,4-7H2,1-3H3
InChIKeyAGVUHNGXHCPVLP-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.33
Rot. Bonds6

About S-[2-(3-methylbutoxy)ethyl] ethanethioate

S-[2-(3-methylbutoxy)ethyl] ethanethioate (PubChem CID 118885501) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is S-[2-(3-methylbutoxy)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(3-methylbutoxy)ethyl] ethanethioate
PubChem CID118885501
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC NameS-[2-(3-methylbutoxy)ethyl] ethanethioate
SMILESCC(=O)SCCOCCC(C)C
InChIInChI=1S/C9H18O2S/c1-8(2)4-5-11-6-7-12-9(3)10/h8H,4-7H2,1-3H3
InChIKeyAGVUHNGXHCPVLP-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.33
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-(3-methylbutoxy)ethyl] ethanethioate?
The IUPAC name of S-[2-(3-methylbutoxy)ethyl] ethanethioate (CID 118885501) is S-[2-(3-methylbutoxy)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(3-methylbutoxy)ethyl] ethanethioate?
The canonical SMILES for S-[2-(3-methylbutoxy)ethyl] ethanethioate is CC(=O)SCCOCCC(C)C.
What is the InChIKey of S-[2-(3-methylbutoxy)ethyl] ethanethioate?
The InChIKey is AGVUHNGXHCPVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-8(2)4-5-11-6-7-12-9(3)10/h8H,4-7H2,1-3H3.
What are the key properties of S-[2-(3-methylbutoxy)ethyl] ethanethioate?
S-[2-(3-methylbutoxy)ethyl] ethanethioate has a molecular weight of 190.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(3-methylbutoxy)ethyl] ethanethioate is sourced from PubChem (CID 118885501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).