ethyl 3,3-dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoate

C14H25NO5S — CID 104917748

IUPACethyl 3,3-dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoate
SMILESCCOC(=O)C(C(=O)N1CCS(=O)(=O)CC1C)C(C)(C)C
InChIInChI=1S/C14H25NO5S/c1-6-20-13(17)11(14(3,4)5)12(16)15-7-8-21(18,19)9-10(15)2/h10-11H,6-9H2,1-5H3
InChIKeyMQPRTDQVEURIHN-UHFFFAOYSA-N
MW319.42 g/mol
LogP0.86
Rot. Bonds3

About ethyl 3,3-dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoate

ethyl 3,3-dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoate (PubChem CID 104917748) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoate
PubChem CID104917748
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Nameethyl 3,3-dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoate
SMILESCCOC(=O)C(C(=O)N1CCS(=O)(=O)CC1C)C(C)(C)C
InChIInChI=1S/C14H25NO5S/c1-6-20-13(17)11(14(3,4)5)12(16)15-7-8-21(18,19)9-10(15)2/h10-11H,6-9H2,1-5H3
InChIKeyMQPRTDQVEURIHN-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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Related Compounds

2-[1,1-Dioxo-4-(oxolane-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 80518492
2-[1,1-Dioxo-4-(3-propoxypropanoyl)-1,4-thiazinan-3-yl]acetic acid
CID 80518566
2-[4-(3-Ethoxypropanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518603
Ethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate
CID 104917720
Ethyl 3,3-dimethyl-2-(1-oxo-1,4-thiazinane-4-carbonyl)butanoate
CID 113534296
Ethyl 3,3-dimethyl-2-(2-methylthiomorpholine-4-carbonyl)butanoate
CID 113534344
3,3-Dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoic acid
CID 113749103
2-(1,1-Dioxo-1,4-thiazinane-4-carbonyl)-3,3-dimethylbutanoic acid
CID 116536763
Ethyl 3,3-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]butanoate
CID 116537556
Ethyl 2-[(1,1-dioxothiolan-3-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537610
Ethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate
CID 116537713
Ethyl 2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3,3-dimethylbutanoate
CID 116537776

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoate (CID 104917748) is ethyl 3,3-dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoate is CCOC(=O)C(C(=O)N1CCS(=O)(=O)CC1C)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoate?
The InChIKey is MQPRTDQVEURIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-6-20-13(17)11(14(3,4)5)12(16)15-7-8-21(18,19)9-10(15)2/h10-11H,6-9H2,1-5H3.
What are the key properties of ethyl 3,3-dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoate?
ethyl 3,3-dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoate 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 3,3-dimethyl-2-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)butanoate is sourced from PubChem (CID 104917748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).