ethyl 4-oxo-4-(1,4-thiazepan-4-yl)butanoate

C11H19NO3S — CID 60775991

IUPACethyl 4-oxo-4-(1,4-thiazepan-4-yl)butanoate
SMILESCCOC(=O)CCC(=O)N1CCCSCC1
InChIInChI=1S/C11H19NO3S/c1-2-15-11(14)5-4-10(13)12-6-3-8-16-9-7-12/h2-9H2,1H3
InChIKeyLMKOESPWLYLEDL-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.30
Rot. Bonds4

About ethyl 4-oxo-4-(1,4-thiazepan-4-yl)butanoate

ethyl 4-oxo-4-(1,4-thiazepan-4-yl)butanoate (PubChem CID 60775991) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is ethyl 4-oxo-4-(1,4-thiazepan-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(1,4-thiazepan-4-yl)butanoate
PubChem CID60775991
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Nameethyl 4-oxo-4-(1,4-thiazepan-4-yl)butanoate
SMILESCCOC(=O)CCC(=O)N1CCCSCC1
InChIInChI=1S/C11H19NO3S/c1-2-15-11(14)5-4-10(13)12-6-3-8-16-9-7-12/h2-9H2,1H3
InChIKeyLMKOESPWLYLEDL-UHFFFAOYSA-N
XLogP1.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-oxo-4-(3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl)butanoate
CID 71801782
2-(4,7-Dimethyl-3-oxo-1,4-thiazepan-2-yl)acetic acid
CID 22950977
Ethyl 2-(2,2,3-trimethyl-4-oxo-1,3-thiazolidin-5-yl)acetate
CID 59554935
Methyl 4-[bis(2-acetylsulfanylethyl)amino]-4-oxobutanoate
CID 89923966
Ethyl 2-(2,3-dimethyl-4-oxo-1,3-thiazolidin-5-yl)acetate
CID 130399732
Ethyl 2-(2-ethyl-3-methyl-4-oxo-1,3-thiazolidin-5-yl)acetate
CID 130399907
Methyl 3-[3-(2-methoxy-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoate
CID 145847574
3-Propan-2-yl-5-propan-2-ylsulfanyl-1,3-oxazepan-4-one
CID 169192576
Ethyl 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoate
CID 3491761
Methyl 4-[(2-butylsulfanylacetyl)-methylamino]butanoate
CID 54942513
Methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]-methylamino]butanoate
CID 54942669
Methyl 4-[methyl(3-methylsulfanylpropanoyl)amino]butanoate
CID 60714472

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(1,4-thiazepan-4-yl)butanoate?
The IUPAC name of ethyl 4-oxo-4-(1,4-thiazepan-4-yl)butanoate (CID 60775991) is ethyl 4-oxo-4-(1,4-thiazepan-4-yl)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(1,4-thiazepan-4-yl)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(1,4-thiazepan-4-yl)butanoate is CCOC(=O)CCC(=O)N1CCCSCC1.
What is the InChIKey of ethyl 4-oxo-4-(1,4-thiazepan-4-yl)butanoate?
The InChIKey is LMKOESPWLYLEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-2-15-11(14)5-4-10(13)12-6-3-8-16-9-7-12/h2-9H2,1H3.
What are the key properties of ethyl 4-oxo-4-(1,4-thiazepan-4-yl)butanoate?
ethyl 4-oxo-4-(1,4-thiazepan-4-yl)butanoate has a molecular weight of 245.34 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(1,4-thiazepan-4-yl)butanoate is sourced from PubChem (CID 60775991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).