1-(4-ethylsulfanylphenyl)-N-methylbutan-2-amine

C13H21NS — CID 44613457

IUPAC1-(4-ethylsulfanylphenyl)-N-methylbutan-2-amine
SMILESCCSc1ccc(CC(CC)NC)cc1
InChIInChI=1S/C13H21NS/c1-4-12(14-3)10-11-6-8-13(9-7-11)15-5-2/h6-9,12,14H,4-5,10H2,1-3H3
InChIKeyRJYPFIMVTHGQEH-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.34
Rot. Bonds6

About 1-(4-ethylsulfanylphenyl)-N-methylbutan-2-amine

1-(4-ethylsulfanylphenyl)-N-methylbutan-2-amine (PubChem CID 44613457) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-(4-ethylsulfanylphenyl)-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-(4-ethylsulfanylphenyl)-N-methylbutan-2-amine
PubChem CID44613457
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name1-(4-ethylsulfanylphenyl)-N-methylbutan-2-amine
SMILESCCSc1ccc(CC(CC)NC)cc1
InChIInChI=1S/C13H21NS/c1-4-12(14-3)10-11-6-8-13(9-7-11)15-5-2/h6-9,12,14H,4-5,10H2,1-3H3
InChIKeyRJYPFIMVTHGQEH-UHFFFAOYSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfanylphenyl)-N-methylbutan-2-amine?
The IUPAC name of 1-(4-ethylsulfanylphenyl)-N-methylbutan-2-amine (CID 44613457) is 1-(4-ethylsulfanylphenyl)-N-methylbutan-2-amine.
What is the SMILES notation for 1-(4-ethylsulfanylphenyl)-N-methylbutan-2-amine?
The canonical SMILES for 1-(4-ethylsulfanylphenyl)-N-methylbutan-2-amine is CCSc1ccc(CC(CC)NC)cc1.
What is the InChIKey of 1-(4-ethylsulfanylphenyl)-N-methylbutan-2-amine?
The InChIKey is RJYPFIMVTHGQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-4-12(14-3)10-11-6-8-13(9-7-11)15-5-2/h6-9,12,14H,4-5,10H2,1-3H3.
What are the key properties of 1-(4-ethylsulfanylphenyl)-N-methylbutan-2-amine?
1-(4-ethylsulfanylphenyl)-N-methylbutan-2-amine has a molecular weight of 223.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanylphenyl)-N-methylbutan-2-amine is sourced from PubChem (CID 44613457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).