(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone

C16H23NO2S — CID 107406546

IUPAC(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C)c(C(=O)N2CCCC(C)(O)CC2)c1
InChIInChI=1S/C16H23NO2S/c1-12-5-6-13(20-3)11-14(12)15(18)17-9-4-7-16(2,19)8-10-17/h5-6,11,19H,4,7-10H2,1-3H3
InChIKeyUJQXZSSLUVDCTD-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.09
Rot. Bonds2

About (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone

(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone (PubChem CID 107406546) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone
PubChem CID107406546
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C)c(C(=O)N2CCCC(C)(O)CC2)c1
InChIInChI=1S/C16H23NO2S/c1-12-5-6-13(20-3)11-14(12)15(18)17-9-4-7-16(2,19)8-10-17/h5-6,11,19H,4,7-10H2,1-3H3
InChIKeyUJQXZSSLUVDCTD-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107408933
(5-chloro-2-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115532894
(2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406836
(2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727239
(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403478
(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406432
(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406239
(2-hydrazinyl-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107408587
(3-aminopiperidin-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119379154
(5-chloro-2-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404871
(2-methyl-5-methylsulfanylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 42942154
(2-fluoro-4-methoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404168

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone?
The IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone (CID 107406546) is (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone.
What is the SMILES notation for (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone?
The canonical SMILES for (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone is CSc1ccc(C)c(C(=O)N2CCCC(C)(O)CC2)c1.
What is the InChIKey of (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone?
The InChIKey is UJQXZSSLUVDCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-5-6-13(20-3)11-14(12)15(18)17-9-4-7-16(2,19)8-10-17/h5-6,11,19H,4,7-10H2,1-3H3.
What are the key properties of (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone?
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone has a molecular weight of 293.43 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone is sourced from PubChem (CID 107406546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).