ethane;2-[2-methylsulfanylethyl(propyl)amino]ethane-1,1-diol

C12H31NO2S — CID 143432758

IUPACethane;2-[2-methylsulfanylethyl(propyl)amino]ethane-1,1-diol
SMILESCC.CC.CCCN(CCSC)CC(O)O
InChIInChI=1S/C8H19NO2S.2C2H6/c1-3-4-9(5-6-12-2)7-8(10)11;2*1-2/h8,10-11H,3-7H2,1-2H3;2*1-2H3
InChIKeyMNVXFTCMYXXYPP-UHFFFAOYSA-N
MW253.45 g/mol
LogP2.42
Rot. Bonds7

About ethane;2-[2-methylsulfanylethyl(propyl)amino]ethane-1,1-diol

ethane;2-[2-methylsulfanylethyl(propyl)amino]ethane-1,1-diol (PubChem CID 143432758) has the molecular formula C12H31NO2S and a molecular weight of 253.45 g/mol. Its IUPAC name is ethane;2-[2-methylsulfanylethyl(propyl)amino]ethane-1,1-diol.

Molecular Properties

Compound Nameethane;2-[2-methylsulfanylethyl(propyl)amino]ethane-1,1-diol
PubChem CID143432758
Molecular FormulaC12H31NO2S
Molecular Weight253.45 g/mol
Exact Mass253.21
IUPAC Nameethane;2-[2-methylsulfanylethyl(propyl)amino]ethane-1,1-diol
SMILESCC.CC.CCCN(CCSC)CC(O)O
InChIInChI=1S/C8H19NO2S.2C2H6/c1-3-4-9(5-6-12-2)7-8(10)11;2*1-2/h8,10-11H,3-7H2,1-2H3;2*1-2H3
InChIKeyMNVXFTCMYXXYPP-UHFFFAOYSA-N
XLogP2.42
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethane;2-[2-methylsulfanylethyl(propyl)amino]ethane-1,1-diol?
The IUPAC name of ethane;2-[2-methylsulfanylethyl(propyl)amino]ethane-1,1-diol (CID 143432758) is ethane;2-[2-methylsulfanylethyl(propyl)amino]ethane-1,1-diol.
What is the SMILES notation for ethane;2-[2-methylsulfanylethyl(propyl)amino]ethane-1,1-diol?
The canonical SMILES for ethane;2-[2-methylsulfanylethyl(propyl)amino]ethane-1,1-diol is CC.CC.CCCN(CCSC)CC(O)O.
What is the InChIKey of ethane;2-[2-methylsulfanylethyl(propyl)amino]ethane-1,1-diol?
The InChIKey is MNVXFTCMYXXYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2S.2C2H6/c1-3-4-9(5-6-12-2)7-8(10)11;2*1-2/h8,10-11H,3-7H2,1-2H3;2*1-2H3.
What are the key properties of ethane;2-[2-methylsulfanylethyl(propyl)amino]ethane-1,1-diol?
ethane;2-[2-methylsulfanylethyl(propyl)amino]ethane-1,1-diol has a molecular weight of 253.45 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-methylsulfanylethyl(propyl)amino]ethane-1,1-diol is sourced from PubChem (CID 143432758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).