N'-(2-butylsulfanylethyl)ethane-1,2-diamine;dihydrochloride

C8H22Cl2N2S — CID 45261859

IUPACN'-(2-butylsulfanylethyl)ethane-1,2-diamine;dihydrochloride
SMILESCCCCSCCNCCN.Cl.Cl
InChIInChI=1S/C8H20N2S.2ClH/c1-2-3-7-11-8-6-10-5-4-9;;/h10H,2-9H2,1H3;2*1H
InChIKeySIWIZAGQWGTJKC-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.91
Rot. Bonds8

About N'-(2-butylsulfanylethyl)ethane-1,2-diamine;dihydrochloride

N'-(2-butylsulfanylethyl)ethane-1,2-diamine;dihydrochloride (PubChem CID 45261859) has the molecular formula C8H22Cl2N2S and a molecular weight of 249.25 g/mol. Its IUPAC name is N'-(2-butylsulfanylethyl)ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-(2-butylsulfanylethyl)ethane-1,2-diamine;dihydrochloride
PubChem CID45261859
Molecular FormulaC8H22Cl2N2S
Molecular Weight249.25 g/mol
Exact Mass248.09
IUPAC NameN'-(2-butylsulfanylethyl)ethane-1,2-diamine;dihydrochloride
SMILESCCCCSCCNCCN.Cl.Cl
InChIInChI=1S/C8H20N2S.2ClH/c1-2-3-7-11-8-6-10-5-4-9;;/h10H,2-9H2,1H3;2*1H
InChIKeySIWIZAGQWGTJKC-UHFFFAOYSA-N
XLogP1.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-butylsulfanylethyl)ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N'-(2-butylsulfanylethyl)ethane-1,2-diamine;dihydrochloride (CID 45261859) is N'-(2-butylsulfanylethyl)ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N'-(2-butylsulfanylethyl)ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N'-(2-butylsulfanylethyl)ethane-1,2-diamine;dihydrochloride is CCCCSCCNCCN.Cl.Cl.
What is the InChIKey of N'-(2-butylsulfanylethyl)ethane-1,2-diamine;dihydrochloride?
The InChIKey is SIWIZAGQWGTJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2S.2ClH/c1-2-3-7-11-8-6-10-5-4-9;;/h10H,2-9H2,1H3;2*1H.
What are the key properties of N'-(2-butylsulfanylethyl)ethane-1,2-diamine;dihydrochloride?
N'-(2-butylsulfanylethyl)ethane-1,2-diamine;dihydrochloride has a molecular weight of 249.25 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-butylsulfanylethyl)ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 45261859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).