2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone

C13H25NO2S — CID 107406310

IUPAC2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCC1(O)CCCN(C(=O)CSC(C)(C)C)CC1
InChIInChI=1S/C13H25NO2S/c1-12(2,3)17-10-11(15)14-8-5-6-13(4,16)7-9-14/h16H,5-10H2,1-4H3
InChIKeyBMYNTBAXSRYSIP-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.28
Rot. Bonds2

About 2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone

2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone (PubChem CID 107406310) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
PubChem CID107406310
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCC1(O)CCCN(C(=O)CSC(C)(C)C)CC1
InChIInChI=1S/C13H25NO2S/c1-12(2,3)17-10-11(15)14-8-5-6-13(4,16)7-9-14/h16H,5-10H2,1-4H3
InChIKeyBMYNTBAXSRYSIP-UHFFFAOYSA-N
XLogP2.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164784
1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one
CID 107406032
1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone
CID 107406374
1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one
CID 107406453
1-(4-hydroxy-4-methylazepan-1-yl)heptan-1-one
CID 107406036
4-hydroxy-4-methylazepane-1-carbohydrazide
CID 107405919
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-propan-2-ylsulfanylethanone
CID 80707057
2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406145
2-(ethylamino)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropan-1-one
CID 107404378
3-amino-1-(4-hydroxy-4-methylazepan-1-yl)pentan-1-one
CID 107404376
1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one
CID 107406466
ethyl 4-hydroxy-4-methylazepane-1-carboxylate
CID 107406895

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone (CID 107406310) is 2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone is CC1(O)CCCN(C(=O)CSC(C)(C)C)CC1.
What is the InChIKey of 2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The InChIKey is BMYNTBAXSRYSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-12(2,3)17-10-11(15)14-8-5-6-13(4,16)7-9-14/h16H,5-10H2,1-4H3.
What are the key properties of 2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone has a molecular weight of 259.41 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone is sourced from PubChem (CID 107406310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).