N',N'-diethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine

C9H22N2S — CID 60684199

IUPACN',N'-diethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCCN(CC)CCNCCSC
InChIInChI=1S/C9H22N2S/c1-4-11(5-2)8-6-10-7-9-12-3/h10H,4-9H2,1-3H3
InChIKeyKXAGWVJQWKQDRV-UHFFFAOYSA-N
MW190.36 g/mol
LogP1.28
Rot. Bonds8

About N',N'-diethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine

N',N'-diethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine (PubChem CID 60684199) has the molecular formula C9H22N2S and a molecular weight of 190.36 g/mol. Its IUPAC name is N',N'-diethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
PubChem CID60684199
Molecular FormulaC9H22N2S
Molecular Weight190.36 g/mol
Exact Mass190.15
IUPAC NameN',N'-diethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCCN(CC)CCNCCSC
InChIInChI=1S/C9H22N2S/c1-4-11(5-2)8-6-10-7-9-12-3/h10H,4-9H2,1-3H3
InChIKeyKXAGWVJQWKQDRV-UHFFFAOYSA-N
XLogP1.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
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',N'-diethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine (CID 60684199) is N',N'-diethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine is CCN(CC)CCNCCSC.
What is the InChIKey of N',N'-diethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The InChIKey is KXAGWVJQWKQDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2S/c1-4-11(5-2)8-6-10-7-9-12-3/h10H,4-9H2,1-3H3.
What are the key properties of N',N'-diethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
N',N'-diethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine has a molecular weight of 190.36 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine is sourced from PubChem (CID 60684199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).