1-[2-(3-methylbutylsulfanyl)ethoxy]ethanol

C9H20O2S — CID 22420336

IUPAC1-[2-(3-methylbutylsulfanyl)ethoxy]ethanol
SMILESCC(C)CCSCCOC(C)O
InChIInChI=1S/C9H20O2S/c1-8(2)4-6-12-7-5-11-9(3)10/h8-10H,4-7H2,1-3H3
InChIKeyLCXLJENUBGCYBW-UHFFFAOYSA-N
MW192.32 g/mol
LogP2.12
Rot. Bonds7

About 1-[2-(3-methylbutylsulfanyl)ethoxy]ethanol

1-[2-(3-methylbutylsulfanyl)ethoxy]ethanol (PubChem CID 22420336) has the molecular formula C9H20O2S and a molecular weight of 192.32 g/mol. Its IUPAC name is 1-[2-(3-methylbutylsulfanyl)ethoxy]ethanol.

Molecular Properties

Compound Name1-[2-(3-methylbutylsulfanyl)ethoxy]ethanol
PubChem CID22420336
Molecular FormulaC9H20O2S
Molecular Weight192.32 g/mol
Exact Mass192.12
IUPAC Name1-[2-(3-methylbutylsulfanyl)ethoxy]ethanol
SMILESCC(C)CCSCCOC(C)O
InChIInChI=1S/C9H20O2S/c1-8(2)4-6-12-7-5-11-9(3)10/h8-10H,4-7H2,1-3H3
InChIKeyLCXLJENUBGCYBW-UHFFFAOYSA-N
XLogP2.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutylsulfanyl)ethoxy]ethanol?
The IUPAC name of 1-[2-(3-methylbutylsulfanyl)ethoxy]ethanol (CID 22420336) is 1-[2-(3-methylbutylsulfanyl)ethoxy]ethanol.
What is the SMILES notation for 1-[2-(3-methylbutylsulfanyl)ethoxy]ethanol?
The canonical SMILES for 1-[2-(3-methylbutylsulfanyl)ethoxy]ethanol is CC(C)CCSCCOC(C)O.
What is the InChIKey of 1-[2-(3-methylbutylsulfanyl)ethoxy]ethanol?
The InChIKey is LCXLJENUBGCYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2S/c1-8(2)4-6-12-7-5-11-9(3)10/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-[2-(3-methylbutylsulfanyl)ethoxy]ethanol?
1-[2-(3-methylbutylsulfanyl)ethoxy]ethanol has a molecular weight of 192.32 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutylsulfanyl)ethoxy]ethanol is sourced from PubChem (CID 22420336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).