2-[2-(3-methylbutoxy)ethoxy]ethanethiol

C9H20O2S — CID 58299548

IUPAC2-[2-(3-methylbutoxy)ethoxy]ethanethiol
SMILESCC(C)CCOCCOCCS
InChIInChI=1S/C9H20O2S/c1-9(2)3-4-10-5-6-11-7-8-12/h9,12H,3-8H2,1-2H3
InChIKeyLYAJWOHIKDPADL-UHFFFAOYSA-N
MW192.32 g/mol
LogP2.00
Rot. Bonds8

About 2-[2-(3-methylbutoxy)ethoxy]ethanethiol

2-[2-(3-methylbutoxy)ethoxy]ethanethiol (PubChem CID 58299548) has the molecular formula C9H20O2S and a molecular weight of 192.32 g/mol. Its IUPAC name is 2-[2-(3-methylbutoxy)ethoxy]ethanethiol.

Molecular Properties

Compound Name2-[2-(3-methylbutoxy)ethoxy]ethanethiol
PubChem CID58299548
Molecular FormulaC9H20O2S
Molecular Weight192.32 g/mol
Exact Mass192.12
IUPAC Name2-[2-(3-methylbutoxy)ethoxy]ethanethiol
SMILESCC(C)CCOCCOCCS
InChIInChI=1S/C9H20O2S/c1-9(2)3-4-10-5-6-11-7-8-12/h9,12H,3-8H2,1-2H3
InChIKeyLYAJWOHIKDPADL-UHFFFAOYSA-N
XLogP2.00
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbutoxy)ethoxy]ethanethiol?
The IUPAC name of 2-[2-(3-methylbutoxy)ethoxy]ethanethiol (CID 58299548) is 2-[2-(3-methylbutoxy)ethoxy]ethanethiol.
What is the SMILES notation for 2-[2-(3-methylbutoxy)ethoxy]ethanethiol?
The canonical SMILES for 2-[2-(3-methylbutoxy)ethoxy]ethanethiol is CC(C)CCOCCOCCS.
What is the InChIKey of 2-[2-(3-methylbutoxy)ethoxy]ethanethiol?
The InChIKey is LYAJWOHIKDPADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2S/c1-9(2)3-4-10-5-6-11-7-8-12/h9,12H,3-8H2,1-2H3.
What are the key properties of 2-[2-(3-methylbutoxy)ethoxy]ethanethiol?
2-[2-(3-methylbutoxy)ethoxy]ethanethiol has a molecular weight of 192.32 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbutoxy)ethoxy]ethanethiol is sourced from PubChem (CID 58299548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).