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

CID 5256545
CID 5256545
CID 91083217
CID 91083217
CID 143432758
CID 143432758
CID 143677735
CID 143677735
CID 66223439
CID 66223439
CID 104013082
CID 104013082
CID 115647697
CID 115647697
CID 115665511
CID 115665511
CID 143432759
CID 143432759

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).