2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol

C8H19NO2S — CID 134444307

IUPAC2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol
SMILESCCN(CC)CCSCC(O)O
InChIInChI=1S/C8H19NO2S/c1-3-9(4-2)5-6-12-7-8(10)11/h8,10-11H,3-7H2,1-2H3
InChIKeyIVLNCOLEHSFBMU-UHFFFAOYSA-N
MW193.31 g/mol
LogP0.37
Rot. Bonds7

About 2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol

2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol (PubChem CID 134444307) has the molecular formula C8H19NO2S and a molecular weight of 193.31 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol
PubChem CID134444307
Molecular FormulaC8H19NO2S
Molecular Weight193.31 g/mol
Exact Mass193.11
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol
SMILESCCN(CC)CCSCC(O)O
InChIInChI=1S/C8H19NO2S/c1-3-9(4-2)5-6-12-7-8(10)11/h8,10-11H,3-7H2,1-2H3
InChIKeyIVLNCOLEHSFBMU-UHFFFAOYSA-N
XLogP0.37
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(2R)-1-[2-(diethylamino)ethylsulfanyl]propan-2-ol
CID 106933404
3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid
CID 64914311
1-[2-(diethylamino)ethylsulfanyl]-3-(2-methoxyethylamino)propan-2-ol
CID 113317899
2-[3-(diethylamino)propylsulfanyl]-1-phenylethanol
CID 19026831
N,N-diethyl-2-(10-ethylsulfanyldecylsulfanyl)ethanamine
CID 154220966
2-[3-[2-(3-ethylsulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethane-1,1-diol
CID 154512556
N-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride
CID 119997452
1-[ethyl(2-ethylsulfanylethyl)amino]-2-methylpropan-2-ol
CID 111462033
2-[2-(diethylamino)ethylsulfanyl]-1-(2,5-difluorophenyl)ethanamine
CID 107525314
(1R)-1-[4-[2-(diethylamino)ethylsulfanyl]phenyl]ethanol
CID 79014025
2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine
CID 66474168
2-(diethylamino)ethane-1,1-diol;hydrobromide
CID 175089044

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol (CID 134444307) is 2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol is CCN(CC)CCSCC(O)O.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol?
The InChIKey is IVLNCOLEHSFBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2S/c1-3-9(4-2)5-6-12-7-8(10)11/h8,10-11H,3-7H2,1-2H3.
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol?
2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol has a molecular weight of 193.31 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]ethane-1,1-diol is sourced from PubChem (CID 134444307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).