1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone

C16H23NO3S — CID 56907458

IUPAC1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(CC(=O)N2CCCC(O)(CO)CC2)cc1
InChIInChI=1S/C16H23NO3S/c1-21-14-5-3-13(4-6-14)11-15(19)17-9-2-7-16(20,12-18)8-10-17/h3-6,18,20H,2,7-12H2,1H3
InChIKeyWORZHPJMFKOSEY-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.69
Rot. Bonds4

About 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone

1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone (PubChem CID 56907458) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone
PubChem CID56907458
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(CC(=O)N2CCCC(O)(CO)CC2)cc1
InChIInChI=1S/C16H23NO3S/c1-21-14-5-3-13(4-6-14)11-15(19)17-9-2-7-16(20,12-18)8-10-17/h3-6,18,20H,2,7-12H2,1H3
InChIKeyWORZHPJMFKOSEY-UHFFFAOYSA-N
XLogP1.69
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 77085636
2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
CID 95715359
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771209
2-(4-chlorophenyl)sulfanyl-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
CID 95729013
methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808896
1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-one
CID 82486070
1-(4-ethylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771210
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 95895025
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
CID 155990787
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 90651853
N-cyclopentyl-4-[2-(4-methylsulfanylphenyl)acetyl]piperazine-1-carboxamide
CID 110813116
1-[4-[2-(1-hydroxycyclopentyl)acetyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 111432626

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone (CID 56907458) is 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone is CSc1ccc(CC(=O)N2CCCC(O)(CO)CC2)cc1.
What is the InChIKey of 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone?
The InChIKey is WORZHPJMFKOSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-21-14-5-3-13(4-6-14)11-15(19)17-9-2-7-16(20,12-18)8-10-17/h3-6,18,20H,2,7-12H2,1H3.
What are the key properties of 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone?
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone has a molecular weight of 309.43 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 56907458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).