S-[(2-oxoazepan-3-yl)methyl] ethanethioate

C9H15NO2S — CID 155973947

IUPACS-[(2-oxoazepan-3-yl)methyl] ethanethioate
SMILESCC(=O)SCC1CCCCNC1=O
InChIInChI=1S/C9H15NO2S/c1-7(11)13-6-8-4-2-3-5-10-9(8)12/h8H,2-6H2,1H3,(H,10,12)
InChIKeyNIXLMYVYMPJFHH-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.18
Rot. Bonds2

About S-[(2-oxoazepan-3-yl)methyl] ethanethioate

S-[(2-oxoazepan-3-yl)methyl] ethanethioate (PubChem CID 155973947) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is S-[(2-oxoazepan-3-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(2-oxoazepan-3-yl)methyl] ethanethioate
PubChem CID155973947
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC NameS-[(2-oxoazepan-3-yl)methyl] ethanethioate
SMILESCC(=O)SCC1CCCCNC1=O
InChIInChI=1S/C9H15NO2S/c1-7(11)13-6-8-4-2-3-5-10-9(8)12/h8H,2-6H2,1H3,(H,10,12)
InChIKeyNIXLMYVYMPJFHH-UHFFFAOYSA-N
XLogP1.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylbut-3-enyl)azepan-2-one
CID 114477837
methyl (2-oxoazepan-3-yl)methyl carbonate
CID 139614843
S-[(2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propyl] ethanethioate
CID 163751383
3-(2-hydroxy-3-methylbutyl)azepan-2-one
CID 130495542
2-[[(2R,9S)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]amino]ethyl acetate
CID 86747209
(3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one
CID 68951784
3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one
CID 141003947
tert-butyl 4-[(2-oxoazepan-3-yl)methylsulfanylmethyl]piperidine-1-carboxylate
CID 167986408
3-(4-amino-3,3-dimethyl-2-oxobutyl)azonan-2-one
CID 70548666
3-(2,2-difluoroethyl)azepan-2-one
CID 104679699
3-prop-2-ynylazepan-2-one
CID 104679576
3-[2-(2-methoxyethoxy)ethyl]azepan-2-one
CID 104679615

Frequently Asked Questions

What is the IUPAC name of S-[(2-oxoazepan-3-yl)methyl] ethanethioate?
The IUPAC name of S-[(2-oxoazepan-3-yl)methyl] ethanethioate (CID 155973947) is S-[(2-oxoazepan-3-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(2-oxoazepan-3-yl)methyl] ethanethioate?
The canonical SMILES for S-[(2-oxoazepan-3-yl)methyl] ethanethioate is CC(=O)SCC1CCCCNC1=O.
What is the InChIKey of S-[(2-oxoazepan-3-yl)methyl] ethanethioate?
The InChIKey is NIXLMYVYMPJFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-7(11)13-6-8-4-2-3-5-10-9(8)12/h8H,2-6H2,1H3,(H,10,12).
What are the key properties of S-[(2-oxoazepan-3-yl)methyl] ethanethioate?
S-[(2-oxoazepan-3-yl)methyl] ethanethioate has a molecular weight of 201.29 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-oxoazepan-3-yl)methyl] ethanethioate is sourced from PubChem (CID 155973947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).