4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one

C13H19NOS — CID 116956055

IUPAC4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one
SMILESCCSc1ccc(C(CC(C)=O)NC)cc1
InChIInChI=1S/C13H19NOS/c1-4-16-12-7-5-11(6-8-12)13(14-3)9-10(2)15/h5-8,13-14H,4,9H2,1-3H3
InChIKeyZRRICKILDSVIEF-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.04
Rot. Bonds6

About 4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one

4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one (PubChem CID 116956055) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one.

Molecular Properties

Compound Name4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one
PubChem CID116956055
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one
SMILESCCSc1ccc(C(CC(C)=O)NC)cc1
InChIInChI=1S/C13H19NOS/c1-4-16-12-7-5-11(6-8-12)13(14-3)9-10(2)15/h5-8,13-14H,4,9H2,1-3H3
InChIKeyZRRICKILDSVIEF-UHFFFAOYSA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-4-(methylamino)butan-2-one
CID 116955972
2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid
CID 82473470
1-(4-ethylsulfanylphenyl)-N-methylnonan-1-amine
CID 106848917
3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924218
3-amino-3-(4-ethylsulfanylphenyl)-N'-methylpropanehydrazide
CID 116849699
1-(4-ethylsulfanylphenyl)-N,3,3-trimethylbutane-1,4-diamine
CID 116950118
(4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one
CID 164982494
1-(4-ethylsulfanylphenyl)-1-(methylamino)propan-2-ol
CID 116859470
2-(2,6-difluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine
CID 106849015
1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958179
(E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956346
4-(methylamino)-4-(3-methylphenyl)butan-2-one
CID 116956083

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one?
The IUPAC name of 4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one (CID 116956055) is 4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one.
What is the SMILES notation for 4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one?
The canonical SMILES for 4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one is CCSc1ccc(C(CC(C)=O)NC)cc1.
What is the InChIKey of 4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one?
The InChIKey is ZRRICKILDSVIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-4-16-12-7-5-11(6-8-12)13(14-3)9-10(2)15/h5-8,13-14H,4,9H2,1-3H3.
What are the key properties of 4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one?
4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one has a molecular weight of 237.37 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one is sourced from PubChem (CID 116956055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).