2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one

C10H19NO2S — CID 103652319

IUPAC2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one
SMILESCOC(C)(C)C(=O)N1CCCSCC1
InChIInChI=1S/C10H19NO2S/c1-10(2,13-3)9(12)11-5-4-7-14-8-6-11/h4-8H2,1-3H3
InChIKeyMYAPBEJWZIACIC-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.38
Rot. Bonds2

About 2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one

2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one (PubChem CID 103652319) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one
PubChem CID103652319
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one
SMILESCOC(C)(C)C(=O)N1CCCSCC1
InChIInChI=1S/C10H19NO2S/c1-10(2,13-3)9(12)11-5-4-7-14-8-6-11/h4-8H2,1-3H3
InChIKeyMYAPBEJWZIACIC-UHFFFAOYSA-N
XLogP1.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one
CID 104936886
2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one
CID 79804944
1-(2-methoxy-2-methylpropanoyl)piperidin-4-one
CID 103946549
1-(2-ethylthiomorpholin-4-yl)-2-methoxy-2-methylpropan-1-one
CID 103709578
2-amino-2-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 79796512
2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride
CID 120986257
2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone
CID 60776058
2-methoxy-2-methyl-1-(4-propylpiperidin-1-yl)propan-1-one
CID 103720323
1-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-2-methoxy-2-methylpropan-1-one
CID 103017482
1-(1,4-thiazepan-4-yl)butan-1-one
CID 60774029
4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate
CID 10601771
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methoxy-2-methylpropan-1-one
CID 103021611

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one (CID 103652319) is 2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one is COC(C)(C)C(=O)N1CCCSCC1.
What is the InChIKey of 2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is MYAPBEJWZIACIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-10(2,13-3)9(12)11-5-4-7-14-8-6-11/h4-8H2,1-3H3.
What are the key properties of 2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one?
2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 217.33 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 103652319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).