1-(azepan-4-yl)-2-methylsulfanylethanone

C9H17NOS — CID 115017399

IUPAC1-(azepan-4-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)C1CCCNCC1
InChIInChI=1S/C9H17NOS/c1-12-7-9(11)8-3-2-5-10-6-4-8/h8,10H,2-7H2,1H3
InChIKeyRGHRHQNJPBIBCG-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.31
Rot. Bonds3

About 1-(azepan-4-yl)-2-methylsulfanylethanone

1-(azepan-4-yl)-2-methylsulfanylethanone (PubChem CID 115017399) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 1-(azepan-4-yl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(azepan-4-yl)-2-methylsulfanylethanone
PubChem CID115017399
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name1-(azepan-4-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)C1CCCNCC1
InChIInChI=1S/C9H17NOS/c1-12-7-9(11)8-3-2-5-10-6-4-8/h8,10H,2-7H2,1H3
InChIKeyRGHRHQNJPBIBCG-UHFFFAOYSA-N
XLogP1.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(azepan-4-yl)-2-methylsulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(azepan-4-yl)-2-piperidin-1-ylethanone
CID 115007035
1-(azepan-4-yl)-2-(diethylamino)ethanone
CID 115007037
(4S)-azepane-4-carboxylic acid
CID 59261053
1-piperidin-4-ylpropan-1-one;hydroiodide
CID 142277928
1-(4-ethylcyclohexyl)-2-methylsulfanylethanone
CID 64775004
methyl (4R)-azepane-4-carboxylate
CID 45090253
N-methyl-2-methylsulfanyl-N-piperidin-3-ylacetamide
CID 63642298
2-methylsulfanyl-1-piperidin-4-ylethanimine
CID 123203720
N-ethyl-2-methylsulfanyl-N-piperidin-3-ylacetamide
CID 63637616
N-tert-butylsulfanylazepane-4-carboxamide
CID 143994518
4-prop-1-en-2-ylazepane
CID 83262018
N-cyclopropyl-2-methylsulfanyl-N-(piperidin-3-ylmethyl)acetamide
CID 106628625

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-4-yl)-2-methylsulfanylethanone?
The IUPAC name of 1-(azepan-4-yl)-2-methylsulfanylethanone (CID 115017399) is 1-(azepan-4-yl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(azepan-4-yl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(azepan-4-yl)-2-methylsulfanylethanone is CSCC(=O)C1CCCNCC1.
What is the InChIKey of 1-(azepan-4-yl)-2-methylsulfanylethanone?
The InChIKey is RGHRHQNJPBIBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-12-7-9(11)8-3-2-5-10-6-4-8/h8,10H,2-7H2,1H3.
What are the key properties of 1-(azepan-4-yl)-2-methylsulfanylethanone?
1-(azepan-4-yl)-2-methylsulfanylethanone has a molecular weight of 187.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-4-yl)-2-methylsulfanylethanone is sourced from PubChem (CID 115017399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).