2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide

C12H22N2O3S — CID 116636433

IUPAC2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide
SMILESNC(=O)CSCCC(=O)N1CCCCCC1CO
InChIInChI=1S/C12H22N2O3S/c13-11(16)9-18-7-5-12(17)14-6-3-1-2-4-10(14)8-15/h10,15H,1-9H2,(H2,13,16)
InChIKeyDYQJCDKKZUVOAI-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.36
Rot. Bonds6

About 2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide

2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide (PubChem CID 116636433) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide
PubChem CID116636433
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide
SMILESNC(=O)CSCCC(=O)N1CCCCCC1CO
InChIInChI=1S/C12H22N2O3S/c13-11(16)9-18-7-5-12(17)14-6-3-1-2-4-10(14)8-15/h10,15H,1-9H2,(H2,13,16)
InChIKeyDYQJCDKKZUVOAI-UHFFFAOYSA-N
XLogP0.36
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 79028766
4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116640578
5-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 79199717
6-amino-1-[2-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43579311
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371
1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one
CID 116635836
5-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 107908372
4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116635896
2-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfanylacetamide
CID 60734306
2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636535
1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 116636331
4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide?
The IUPAC name of 2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide (CID 116636433) is 2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide.
What is the SMILES notation for 2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide?
The canonical SMILES for 2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide is NC(=O)CSCCC(=O)N1CCCCCC1CO.
What is the InChIKey of 2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide?
The InChIKey is DYQJCDKKZUVOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c13-11(16)9-18-7-5-12(17)14-6-3-1-2-4-10(14)8-15/h10,15H,1-9H2,(H2,13,16).
What are the key properties of 2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide?
2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide has a molecular weight of 274.39 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide is sourced from PubChem (CID 116636433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).