2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

C13H25NO2S — CID 116636535

IUPAC2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESCC(C)(C)SCC(=O)N1CCCCCC1CO
InChIInChI=1S/C13H25NO2S/c1-13(2,3)17-10-12(16)14-8-6-4-5-7-11(14)9-15/h11,15H,4-10H2,1-3H3
InChIKeyXCZZSSAQZBDSRO-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.28
Rot. Bonds3

About 2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (PubChem CID 116636535) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
PubChem CID116636535
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESCC(C)(C)SCC(=O)N1CCCCCC1CO
InChIInChI=1S/C13H25NO2S/c1-13(2,3)17-10-12(16)14-8-6-4-5-7-11(14)9-15/h11,15H,4-10H2,1-3H3
InChIKeyXCZZSSAQZBDSRO-UHFFFAOYSA-N
XLogP2.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 116634322
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone
CID 119105804
4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116640578
2-(ethylamino)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634633
3-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 64678621
1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 43209800
(2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 28777898
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 107217823
cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one
CID 116635836

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (CID 116636535) is 2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is CC(C)(C)SCC(=O)N1CCCCCC1CO.
What is the InChIKey of 2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The InChIKey is XCZZSSAQZBDSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-13(2,3)17-10-12(16)14-8-6-4-5-7-11(14)9-15/h11,15H,4-10H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone has a molecular weight of 259.41 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 116636535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).