2,2-bis(ethylsulfanyl)ethanol

C6H14OS2 — CID 13028966

IUPAC2,2-bis(ethylsulfanyl)ethanol
SMILESCCSC(CO)SCC
InChIInChI=1S/C6H14OS2/c1-3-8-6(5-7)9-4-2/h6-7H,3-5H2,1-2H3
InChIKeyHYDZEGSKVJZAFT-UHFFFAOYSA-N
MW166.31 g/mol
LogP1.81
Rot. Bonds5

About 2,2-bis(ethylsulfanyl)ethanol

2,2-bis(ethylsulfanyl)ethanol (PubChem CID 13028966) has the molecular formula C6H14OS2 and a molecular weight of 166.31 g/mol. Its IUPAC name is 2,2-bis(ethylsulfanyl)ethanol.

Molecular Properties

Compound Name2,2-bis(ethylsulfanyl)ethanol
PubChem CID13028966
Molecular FormulaC6H14OS2
Molecular Weight166.31 g/mol
Exact Mass166.05
IUPAC Name2,2-bis(ethylsulfanyl)ethanol
SMILESCCSC(CO)SCC
InChIInChI=1S/C6H14OS2/c1-3-8-6(5-7)9-4-2/h6-7H,3-5H2,1-2H3
InChIKeyHYDZEGSKVJZAFT-UHFFFAOYSA-N
XLogP1.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(ethylsulfanyl)ethanol?
The IUPAC name of 2,2-bis(ethylsulfanyl)ethanol (CID 13028966) is 2,2-bis(ethylsulfanyl)ethanol.
What is the SMILES notation for 2,2-bis(ethylsulfanyl)ethanol?
The canonical SMILES for 2,2-bis(ethylsulfanyl)ethanol is CCSC(CO)SCC.
What is the InChIKey of 2,2-bis(ethylsulfanyl)ethanol?
The InChIKey is HYDZEGSKVJZAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14OS2/c1-3-8-6(5-7)9-4-2/h6-7H,3-5H2,1-2H3.
What are the key properties of 2,2-bis(ethylsulfanyl)ethanol?
2,2-bis(ethylsulfanyl)ethanol has a molecular weight of 166.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(ethylsulfanyl)ethanol is sourced from PubChem (CID 13028966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).