3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one

C10H19NO2S — CID 141003947

IUPAC3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one
SMILESO=C1NCCCCC1CCSCCO
InChIInChI=1S/C10H19NO2S/c12-6-8-14-7-4-9-3-1-2-5-11-10(9)13/h9,12H,1-8H2,(H,11,13)
InChIKeyBRCOITACMIRBBI-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.02
Rot. Bonds5

About 3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one

3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one (PubChem CID 141003947) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one.

Molecular Properties

Compound Name3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one
PubChem CID141003947
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one
SMILESO=C1NCCCCC1CCSCCO
InChIInChI=1S/C10H19NO2S/c12-6-8-14-7-4-9-3-1-2-5-11-10(9)13/h9,12H,1-8H2,(H,11,13)
InChIKeyBRCOITACMIRBBI-UHFFFAOYSA-N
XLogP1.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-hydroxypentyl)azepan-2-one
CID 104679507
3-(3-methylbut-3-enyl)azepan-2-one
CID 114477837
3-(2,2-difluoroethyl)azepan-2-one
CID 104679699
S-[(2-oxoazepan-3-yl)methyl] ethanethioate
CID 155973947
(3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one
CID 68951784
3-[2-(trifluoromethoxy)ethyl]azepan-2-one
CID 104679592
3-(5-hydroxypentyl)pyrrolidin-2-one
CID 104679269
3-prop-2-ynylazepan-2-one
CID 104679576
3-[2-(2-methoxyethoxy)ethyl]azepan-2-one
CID 104679615
3-(cyclohexylmethyl)piperidin-2-one
CID 104679133
3-(2-hydroxy-3-methylbutyl)azepan-2-one
CID 130495542
3-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-2-one
CID 116628338

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one?
The IUPAC name of 3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one (CID 141003947) is 3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one.
What is the SMILES notation for 3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one?
The canonical SMILES for 3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one is O=C1NCCCCC1CCSCCO.
What is the InChIKey of 3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one?
The InChIKey is BRCOITACMIRBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c12-6-8-14-7-4-9-3-1-2-5-11-10(9)13/h9,12H,1-8H2,(H,11,13).
What are the key properties of 3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one?
3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one has a molecular weight of 217.33 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one is sourced from PubChem (CID 141003947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).