1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone

C16H23NO2S — CID 107406374

IUPAC1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)N2CCCC(C)(O)CC2)cc1
InChIInChI=1S/C16H23NO2S/c1-13-4-6-14(7-5-13)20-12-15(18)17-10-3-8-16(2,19)9-11-17/h4-7,19H,3,8-12H2,1-2H3
InChIKeyHPOGYPQKNDXGFU-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.85
Rot. Bonds3

About 1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone

1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone (PubChem CID 107406374) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone
PubChem CID107406374
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)N2CCCC(C)(O)CC2)cc1
InChIInChI=1S/C16H23NO2S/c1-13-4-6-14(7-5-13)20-12-15(18)17-10-3-8-16(2,19)9-11-17/h4-7,19H,3,8-12H2,1-2H3
InChIKeyHPOGYPQKNDXGFU-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one
CID 107406662
2-(4-chlorophenyl)sulfanyl-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
CID 95729013
2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406310
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 80706485
2-(4-hydroxyphenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 61031200
1-[3-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 119487428
1-[4-(2-methylphenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 112766306
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenoxy)propan-1-one
CID 80707475
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
CID 16791377
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone
CID 107406546
3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid
CID 63134016
3-(4-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
CID 107404347

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone?
The IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone (CID 107406374) is 1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone is Cc1ccc(SCC(=O)N2CCCC(C)(O)CC2)cc1.
What is the InChIKey of 1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone?
The InChIKey is HPOGYPQKNDXGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-13-4-6-14(7-5-13)20-12-15(18)17-10-3-8-16(2,19)9-11-17/h4-7,19H,3,8-12H2,1-2H3.
What are the key properties of 1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone?
1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone has a molecular weight of 293.43 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone is sourced from PubChem (CID 107406374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).