2-[2-(aminosulfanylamino)ethyl]-2-ethylbutane-1,3-diol

C8H20N2O2S — CID 137386978

IUPAC2-[2-(aminosulfanylamino)ethyl]-2-ethylbutane-1,3-diol
SMILESCCC(CO)(CCNSN)C(C)O
InChIInChI=1S/C8H20N2O2S/c1-3-8(6-11,7(2)12)4-5-10-13-9/h7,10-12H,3-6,9H2,1-2H3
InChIKeyOLUQGQUFRRRWRU-UHFFFAOYSA-N
MW208.33 g/mol
LogP0.26
Rot. Bonds7

About 2-[2-(aminosulfanylamino)ethyl]-2-ethylbutane-1,3-diol

2-[2-(aminosulfanylamino)ethyl]-2-ethylbutane-1,3-diol (PubChem CID 137386978) has the molecular formula C8H20N2O2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-[2-(aminosulfanylamino)ethyl]-2-ethylbutane-1,3-diol.

Molecular Properties

Compound Name2-[2-(aminosulfanylamino)ethyl]-2-ethylbutane-1,3-diol
PubChem CID137386978
Molecular FormulaC8H20N2O2S
Molecular Weight208.33 g/mol
Exact Mass208.12
IUPAC Name2-[2-(aminosulfanylamino)ethyl]-2-ethylbutane-1,3-diol
SMILESCCC(CO)(CCNSN)C(C)O
InChIInChI=1S/C8H20N2O2S/c1-3-8(6-11,7(2)12)4-5-10-13-9/h7,10-12H,3-6,9H2,1-2H3
InChIKeyOLUQGQUFRRRWRU-UHFFFAOYSA-N
XLogP0.26
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminosulfanylamino)ethyl]-2-ethylbutane-1,3-diol?
The IUPAC name of 2-[2-(aminosulfanylamino)ethyl]-2-ethylbutane-1,3-diol (CID 137386978) is 2-[2-(aminosulfanylamino)ethyl]-2-ethylbutane-1,3-diol.
What is the SMILES notation for 2-[2-(aminosulfanylamino)ethyl]-2-ethylbutane-1,3-diol?
The canonical SMILES for 2-[2-(aminosulfanylamino)ethyl]-2-ethylbutane-1,3-diol is CCC(CO)(CCNSN)C(C)O.
What is the InChIKey of 2-[2-(aminosulfanylamino)ethyl]-2-ethylbutane-1,3-diol?
The InChIKey is OLUQGQUFRRRWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O2S/c1-3-8(6-11,7(2)12)4-5-10-13-9/h7,10-12H,3-6,9H2,1-2H3.
What are the key properties of 2-[2-(aminosulfanylamino)ethyl]-2-ethylbutane-1,3-diol?
2-[2-(aminosulfanylamino)ethyl]-2-ethylbutane-1,3-diol has a molecular weight of 208.33 g/mol, XLogP of 0.26, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminosulfanylamino)ethyl]-2-ethylbutane-1,3-diol is sourced from PubChem (CID 137386978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).