ethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate

C14H25NO5S — CID 104917720

IUPACethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N1CCCS(=O)(=O)CC1)C(C)(C)C
InChIInChI=1S/C14H25NO5S/c1-5-20-13(17)11(14(2,3)4)12(16)15-7-6-9-21(18,19)10-8-15/h11H,5-10H2,1-4H3
InChIKeyZCOFWKXMNHPQNZ-UHFFFAOYSA-N
MW319.42 g/mol
LogP0.86
Rot. Bonds3

About ethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate

ethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate (PubChem CID 104917720) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is ethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate
PubChem CID104917720
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Nameethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N1CCCS(=O)(=O)CC1)C(C)(C)C
InChIInChI=1S/C14H25NO5S/c1-5-20-13(17)11(14(2,3)4)12(16)15-7-6-9-21(18,19)10-8-15/h11H,5-10H2,1-4H3
InChIKeyZCOFWKXMNHPQNZ-UHFFFAOYSA-N
XLogP0.86
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate (CID 104917720) is ethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)N1CCCS(=O)(=O)CC1)C(C)(C)C.
What is the InChIKey of ethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate?
The InChIKey is ZCOFWKXMNHPQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-5-20-13(17)11(14(2,3)4)12(16)15-7-6-9-21(18,19)10-8-15/h11H,5-10H2,1-4H3.
What are the key properties of ethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate?
ethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate has a molecular weight of 319.42 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate is sourced from PubChem (CID 104917720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).