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

C12H26N2OS — CID 114466469

IUPAC4-ethylsulfanyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine
SMILESC=C(C)COCCNC(CN)CCSCC
InChIInChI=1S/C12H26N2OS/c1-4-16-8-5-12(9-13)14-6-7-15-10-11(2)3/h12,14H,2,4-10,13H2,1,3H3
InChIKeyBMLUZMUUHAIYMP-UHFFFAOYSA-N
MW246.42 g/mol
LogP1.64
Rot. Bonds11

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

4-ethylsulfanyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine (PubChem CID 114466469) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine.

Molecular Properties

Compound Name4-ethylsulfanyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine
PubChem CID114466469
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name4-ethylsulfanyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine
SMILESC=C(C)COCCNC(CN)CCSCC
InChIInChI=1S/C12H26N2OS/c1-4-16-8-5-12(9-13)14-6-7-15-10-11(2)3/h12,14H,2,4-10,13H2,1,3H3
InChIKeyBMLUZMUUHAIYMP-UHFFFAOYSA-N
XLogP1.64
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 51.64
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 4-ethylsulfanyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine?
The IUPAC name of 4-ethylsulfanyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine (CID 114466469) is 4-ethylsulfanyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine.
What is the SMILES notation for 4-ethylsulfanyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine?
The canonical SMILES for 4-ethylsulfanyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine is C=C(C)COCCNC(CN)CCSCC.
What is the InChIKey of 4-ethylsulfanyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine?
The InChIKey is BMLUZMUUHAIYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-4-16-8-5-12(9-13)14-6-7-15-10-11(2)3/h12,14H,2,4-10,13H2,1,3H3.
What are the key properties of 4-ethylsulfanyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine?
4-ethylsulfanyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine has a molecular weight of 246.42 g/mol, XLogP of 1.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine is sourced from PubChem (CID 114466469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).