2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone

C9H17NO2S — CID 60776058

IUPAC2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone
SMILESCCOCC(=O)N1CCCSCC1
InChIInChI=1S/C9H17NO2S/c1-2-12-8-9(11)10-4-3-6-13-7-5-10/h2-8H2,1H3
InChIKeyNOGMRUDAWYHQMX-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.99
Rot. Bonds3

About 2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone

2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone (PubChem CID 60776058) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone
PubChem CID60776058
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone
SMILESCCOCC(=O)N1CCCSCC1
InChIInChI=1S/C9H17NO2S/c1-2-12-8-9(11)10-4-3-6-13-7-5-10/h2-8H2,1H3
InChIKeyNOGMRUDAWYHQMX-UHFFFAOYSA-N
XLogP0.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-thiazepan-4-yl)butan-1-one
CID 60774029
2-amino-1-(1,4-thiazepan-4-yl)ethanone
CID 61419104
2-ethoxy-1-(4-methylazepan-1-yl)ethanone
CID 62046305
2-ethoxy-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43391718
2-ethoxy-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone
CID 56764609
2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone
CID 61418710
1-(4-tert-butylpiperazin-1-yl)-2-ethoxyethanone
CID 61074490
2-ethoxy-1-(4-propylpiperazin-1-yl)ethanone
CID 60708281
2-ethoxy-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958052
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone
CID 63394368
2-ethoxy-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115874750
2-(2-methoxyethylamino)-1-(1,4-thiazepan-4-yl)ethanone
CID 79282673

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone (CID 60776058) is 2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone is CCOCC(=O)N1CCCSCC1.
What is the InChIKey of 2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone?
The InChIKey is NOGMRUDAWYHQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-2-12-8-9(11)10-4-3-6-13-7-5-10/h2-8H2,1H3.
What are the key properties of 2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone?
2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone has a molecular weight of 203.31 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 60776058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).