1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone

C16H23NOS — CID 114237550

IUPAC1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone
SMILESCSC1CCCN(CC(=O)c2ccccc2C)CC1
InChIInChI=1S/C16H23NOS/c1-13-6-3-4-8-15(13)16(18)12-17-10-5-7-14(19-2)9-11-17/h3-4,6,8,14H,5,7,9-12H2,1-2H3
InChIKeyQSFAHRVRJDFLIV-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.40
Rot. Bonds4

About 1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone

1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone (PubChem CID 114237550) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone
PubChem CID114237550
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone
SMILESCSC1CCCN(CC(=O)c2ccccc2C)CC1
InChIInChI=1S/C16H23NOS/c1-13-6-3-4-8-15(13)16(18)12-17-10-5-7-14(19-2)9-11-17/h3-4,6,8,14H,5,7,9-12H2,1-2H3
InChIKeyQSFAHRVRJDFLIV-UHFFFAOYSA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylazepan-1-yl)-1-(2-methylphenyl)ethanone
CID 63622437
2-(3-ethylpiperidin-1-yl)-1-(2-methylphenyl)ethanone
CID 43797125
1-(3-fluorophenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone
CID 114237539
1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 62030884
N-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]piperidine-3-carboxamide
CID 103196880
2-[4-(2-hydroxyethoxy)piperidin-1-yl]-1-(2-methylphenyl)ethanone
CID 82691118
1-(2-methylphenyl)-2-(4-propylpiperazin-1-yl)ethanone
CID 43794322
2-(3,4-dimethylpiperazin-1-yl)-1-(2-methylphenyl)ethanone
CID 63610775
1-(2-fluorophenyl)-2-(4-methylazepan-1-yl)ethanone
CID 63623184
1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone
CID 63622261
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(2-methylphenyl)ethanone
CID 55075882
1-(2-methylphenyl)-2-methylsulfanylethanone
CID 14815227

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone?
The IUPAC name of 1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone (CID 114237550) is 1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone.
What is the SMILES notation for 1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone?
The canonical SMILES for 1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone is CSC1CCCN(CC(=O)c2ccccc2C)CC1.
What is the InChIKey of 1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone?
The InChIKey is QSFAHRVRJDFLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-13-6-3-4-8-15(13)16(18)12-17-10-5-7-14(19-2)9-11-17/h3-4,6,8,14H,5,7,9-12H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone?
1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone has a molecular weight of 277.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone is sourced from PubChem (CID 114237550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).