1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one

C10H19NO2S — CID 107408928

IUPAC1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C10H19NO2S/c1-8(14)9(12)11-6-3-4-10(2,13)5-7-11/h8,13-14H,3-7H2,1-2H3
InChIKeyXTWYHGLNTKORRS-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.07
Rot. Bonds1

About 1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one

1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one (PubChem CID 107408928) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one
PubChem CID107408928
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C10H19NO2S/c1-8(14)9(12)11-6-3-4-10(2,13)5-7-11/h8,13-14H,3-7H2,1-2H3
InChIKeyXTWYHGLNTKORRS-UHFFFAOYSA-N
XLogP1.07
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one
CID 107406135
1-(4-hydroxy-4-methylazepan-1-yl)-2-methoxypropan-1-one
CID 107406143
(2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one
CID 107404240
2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
CID 107404078
N-[1-(4-hydroxy-4-methylazepan-1-yl)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 107406191
3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114898816
4-hydroxy-4-methylazepane-1-carbohydrazide
CID 107405919
2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406145
1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one
CID 107406380
1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 107405797
ethyl 4-hydroxy-4-methylazepane-1-carboxylate
CID 107406895
1-(azepan-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 113249921

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one?
The IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one (CID 107408928) is 1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one?
The canonical SMILES for 1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one is CC(S)C(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of 1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one?
The InChIKey is XTWYHGLNTKORRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8(14)9(12)11-6-3-4-10(2,13)5-7-11/h8,13-14H,3-7H2,1-2H3.
What are the key properties of 1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one?
1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one has a molecular weight of 217.33 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 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-sulfanylpropan-1-one is sourced from PubChem (CID 107408928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).