3-(azetidin-3-ylmethylsulfanyl)azepan-2-one

C10H18N2OS — CID 66288240

IUPAC3-(azetidin-3-ylmethylsulfanyl)azepan-2-one
SMILESO=C1NCCCCC1SCC1CNC1
InChIInChI=1S/C10H18N2OS/c13-10-9(3-1-2-4-12-10)14-7-8-5-11-6-8/h8-9,11H,1-7H2,(H,12,13)
InChIKeyNDAZMZBMONVDLS-UHFFFAOYSA-N
MW214.33 g/mol
LogP0.61
Rot. Bonds3

About 3-(azetidin-3-ylmethylsulfanyl)azepan-2-one

3-(azetidin-3-ylmethylsulfanyl)azepan-2-one (PubChem CID 66288240) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 3-(azetidin-3-ylmethylsulfanyl)azepan-2-one.

Molecular Properties

Compound Name3-(azetidin-3-ylmethylsulfanyl)azepan-2-one
PubChem CID66288240
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name3-(azetidin-3-ylmethylsulfanyl)azepan-2-one
SMILESO=C1NCCCCC1SCC1CNC1
InChIInChI=1S/C10H18N2OS/c13-10-9(3-1-2-4-12-10)14-7-8-5-11-6-8/h8-9,11H,1-7H2,(H,12,13)
InChIKeyNDAZMZBMONVDLS-UHFFFAOYSA-N
XLogP0.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzothiazol-2-ylmethylsulfanyl)azepan-2-one
CID 71878774
3-(4-aminobutan-2-ylsulfanyl)azepan-2-one
CID 66228606
3-chloroazocan-2-one
CID 12706376
3-(2-methoxyethylsulfanyl)pyrrolidin-2-one
CID 131224477
3-(2-methylfuran-3-yl)sulfanylazepan-2-one
CID 86799316
(3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one
CID 95763740
3-methylazepan-2-one
CID 581216
3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one
CID 43050818
3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one
CID 42887118
3-(2-amino-5-methylphenyl)sulfanylazepan-2-one
CID 79142557
S-[(2-oxoazepan-3-yl)methyl] ethanethioate
CID 155973947
3-(cyclopentylmethylamino)azepan-2-one
CID 43317226

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-ylmethylsulfanyl)azepan-2-one?
The IUPAC name of 3-(azetidin-3-ylmethylsulfanyl)azepan-2-one (CID 66288240) is 3-(azetidin-3-ylmethylsulfanyl)azepan-2-one.
What is the SMILES notation for 3-(azetidin-3-ylmethylsulfanyl)azepan-2-one?
The canonical SMILES for 3-(azetidin-3-ylmethylsulfanyl)azepan-2-one is O=C1NCCCCC1SCC1CNC1.
What is the InChIKey of 3-(azetidin-3-ylmethylsulfanyl)azepan-2-one?
The InChIKey is NDAZMZBMONVDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c13-10-9(3-1-2-4-12-10)14-7-8-5-11-6-8/h8-9,11H,1-7H2,(H,12,13).
What are the key properties of 3-(azetidin-3-ylmethylsulfanyl)azepan-2-one?
3-(azetidin-3-ylmethylsulfanyl)azepan-2-one has a molecular weight of 214.33 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-ylmethylsulfanyl)azepan-2-one is sourced from PubChem (CID 66288240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).