2-(2-methylbutylsulfanyl)-2-(5-methylfuran-2-yl)ethanamine

C12H21NOS — CID 107748920

IUPAC2-(2-methylbutylsulfanyl)-2-(5-methylfuran-2-yl)ethanamine
SMILESCCC(C)CSC(CN)c1ccc(C)o1
InChIInChI=1S/C12H21NOS/c1-4-9(2)8-15-12(7-13)11-6-5-10(3)14-11/h5-6,9,12H,4,7-8,13H2,1-3H3
InChIKeyNLKAZAVHIOHNOZ-UHFFFAOYSA-N
MW227.37 g/mol
LogP3.37
Rot. Bonds6

About 2-(2-methylbutylsulfanyl)-2-(5-methylfuran-2-yl)ethanamine

2-(2-methylbutylsulfanyl)-2-(5-methylfuran-2-yl)ethanamine (PubChem CID 107748920) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 2-(2-methylbutylsulfanyl)-2-(5-methylfuran-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2-methylbutylsulfanyl)-2-(5-methylfuran-2-yl)ethanamine
PubChem CID107748920
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name2-(2-methylbutylsulfanyl)-2-(5-methylfuran-2-yl)ethanamine
SMILESCCC(C)CSC(CN)c1ccc(C)o1
InChIInChI=1S/C12H21NOS/c1-4-9(2)8-15-12(7-13)11-6-5-10(3)14-11/h5-6,9,12H,4,7-8,13H2,1-3H3
InChIKeyNLKAZAVHIOHNOZ-UHFFFAOYSA-N
XLogP3.37
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutylsulfanyl)-2-(5-methylfuran-2-yl)ethanamine?
The IUPAC name of 2-(2-methylbutylsulfanyl)-2-(5-methylfuran-2-yl)ethanamine (CID 107748920) is 2-(2-methylbutylsulfanyl)-2-(5-methylfuran-2-yl)ethanamine.
What is the SMILES notation for 2-(2-methylbutylsulfanyl)-2-(5-methylfuran-2-yl)ethanamine?
The canonical SMILES for 2-(2-methylbutylsulfanyl)-2-(5-methylfuran-2-yl)ethanamine is CCC(C)CSC(CN)c1ccc(C)o1.
What is the InChIKey of 2-(2-methylbutylsulfanyl)-2-(5-methylfuran-2-yl)ethanamine?
The InChIKey is NLKAZAVHIOHNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-4-9(2)8-15-12(7-13)11-6-5-10(3)14-11/h5-6,9,12H,4,7-8,13H2,1-3H3.
What are the key properties of 2-(2-methylbutylsulfanyl)-2-(5-methylfuran-2-yl)ethanamine?
2-(2-methylbutylsulfanyl)-2-(5-methylfuran-2-yl)ethanamine has a molecular weight of 227.37 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutylsulfanyl)-2-(5-methylfuran-2-yl)ethanamine is sourced from PubChem (CID 107748920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).