2-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutane-1,2-diamine

C11H24N2OS — CID 114466427

IUPAC2-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutane-1,2-diamine
SMILESC=C(C)COCCNC(CN)CCSC
InChIInChI=1S/C11H24N2OS/c1-10(2)9-14-6-5-13-11(8-12)4-7-15-3/h11,13H,1,4-9,12H2,2-3H3
InChIKeyWCKRULZCQCDVQA-UHFFFAOYSA-N
MW232.39 g/mol
LogP1.25
Rot. Bonds10

About 2-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutane-1,2-diamine

2-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutane-1,2-diamine (PubChem CID 114466427) has the molecular formula C11H24N2OS and a molecular weight of 232.39 g/mol. Its IUPAC name is 2-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutane-1,2-diamine
PubChem CID114466427
Molecular FormulaC11H24N2OS
Molecular Weight232.39 g/mol
Exact Mass232.16
IUPAC Name2-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutane-1,2-diamine
SMILESC=C(C)COCCNC(CN)CCSC
InChIInChI=1S/C11H24N2OS/c1-10(2)9-14-6-5-13-11(8-12)4-7-15-3/h11,13H,1,4-9,12H2,2-3H3
InChIKeyWCKRULZCQCDVQA-UHFFFAOYSA-N
XLogP1.25
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutane-1,2-diamine?
The IUPAC name of 2-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutane-1,2-diamine (CID 114466427) is 2-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutane-1,2-diamine?
The canonical SMILES for 2-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutane-1,2-diamine is C=C(C)COCCNC(CN)CCSC.
What is the InChIKey of 2-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutane-1,2-diamine?
The InChIKey is WCKRULZCQCDVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2OS/c1-10(2)9-14-6-5-13-11(8-12)4-7-15-3/h11,13H,1,4-9,12H2,2-3H3.
What are the key properties of 2-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutane-1,2-diamine?
2-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutane-1,2-diamine has a molecular weight of 232.39 g/mol, XLogP of 1.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutane-1,2-diamine is sourced from PubChem (CID 114466427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).