1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]ethanone

C11H15NOS — CID 54505671

IUPAC1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]ethanone
SMILESCSc1ccc(C(C)=O)c(CCN)c1
InChIInChI=1S/C11H15NOS/c1-8(13)11-4-3-10(14-2)7-9(11)5-6-12/h3-4,7H,5-6,12H2,1-2H3
InChIKeyYFMYNVXZUIJFSZ-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.11
Rot. Bonds4

About 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]ethanone

1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]ethanone (PubChem CID 54505671) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]ethanone
PubChem CID54505671
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]ethanone
SMILESCSc1ccc(C(C)=O)c(CCN)c1
InChIInChI=1S/C11H15NOS/c1-8(13)11-4-3-10(14-2)7-9(11)5-6-12/h3-4,7H,5-6,12H2,1-2H3
InChIKeyYFMYNVXZUIJFSZ-UHFFFAOYSA-N
XLogP2.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]ethanone?
The IUPAC name of 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]ethanone (CID 54505671) is 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]ethanone.
What is the SMILES notation for 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]ethanone?
The canonical SMILES for 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]ethanone is CSc1ccc(C(C)=O)c(CCN)c1.
What is the InChIKey of 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]ethanone?
The InChIKey is YFMYNVXZUIJFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-8(13)11-4-3-10(14-2)7-9(11)5-6-12/h3-4,7H,5-6,12H2,1-2H3.
What are the key properties of 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]ethanone?
1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]ethanone has a molecular weight of 209.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]ethanone is sourced from PubChem (CID 54505671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).