butyl 2-[(1,1-dioxothian-3-yl)amino]acetate

C11H21NO4S — CID 63923737

IUPACbutyl 2-[(1,1-dioxothian-3-yl)amino]acetate
SMILESCCCCOC(=O)CNC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H21NO4S/c1-2-3-6-16-11(13)8-12-10-5-4-7-17(14,15)9-10/h10,12H,2-9H2,1H3
InChIKeyHCZKQQBXUWMSFB-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.50
Rot. Bonds6

About butyl 2-[(1,1-dioxothian-3-yl)amino]acetate

butyl 2-[(1,1-dioxothian-3-yl)amino]acetate (PubChem CID 63923737) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is butyl 2-[(1,1-dioxothian-3-yl)amino]acetate.

Molecular Properties

Compound Namebutyl 2-[(1,1-dioxothian-3-yl)amino]acetate
PubChem CID63923737
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namebutyl 2-[(1,1-dioxothian-3-yl)amino]acetate
SMILESCCCCOC(=O)CNC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H21NO4S/c1-2-3-6-16-11(13)8-12-10-5-4-7-17(14,15)9-10/h10,12H,2-9H2,1H3
InChIKeyHCZKQQBXUWMSFB-UHFFFAOYSA-N
XLogP0.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
CID 61304492
butyl 2-(cyclooctylamino)acetate
CID 54917785
methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate
CID 63910873
N-nonyl-1,1-dioxothian-3-amine
CID 63923728
1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol
CID 63922339
butyl 2-[(4-propylcyclohexyl)amino]acetate
CID 54962947
methyl 2-[(1,1-dioxothian-3-yl)amino]hexanoate
CID 103251392
ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate
CID 63924377
N-cyclohexyl-2-[(1,1-dioxothian-3-yl)amino]acetamide
CID 63921753
ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116538085
N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine
CID 63923240
(2R)-2-amino-N-(1,1-dioxothian-3-yl)pentanamide
CID 103796806

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(1,1-dioxothian-3-yl)amino]acetate?
The IUPAC name of butyl 2-[(1,1-dioxothian-3-yl)amino]acetate (CID 63923737) is butyl 2-[(1,1-dioxothian-3-yl)amino]acetate.
What is the SMILES notation for butyl 2-[(1,1-dioxothian-3-yl)amino]acetate?
The canonical SMILES for butyl 2-[(1,1-dioxothian-3-yl)amino]acetate is CCCCOC(=O)CNC1CCCS(=O)(=O)C1.
What is the InChIKey of butyl 2-[(1,1-dioxothian-3-yl)amino]acetate?
The InChIKey is HCZKQQBXUWMSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-2-3-6-16-11(13)8-12-10-5-4-7-17(14,15)9-10/h10,12H,2-9H2,1H3.
What are the key properties of butyl 2-[(1,1-dioxothian-3-yl)amino]acetate?
butyl 2-[(1,1-dioxothian-3-yl)amino]acetate has a molecular weight of 263.36 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(1,1-dioxothian-3-yl)amino]acetate is sourced from PubChem (CID 63923737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).