methyl 2-(4-amino-1,1-dioxothian-4-yl)acetate

C8H15NO4S — CID 75356327

IUPACmethyl 2-(4-amino-1,1-dioxothian-4-yl)acetate
SMILESCOC(=O)CC1(N)CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO4S/c1-13-7(10)6-8(9)2-4-14(11,12)5-3-8/h2-6,9H2,1H3
InChIKeyIEHAJRMDJQJEBS-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.54
Rot. Bonds2

About methyl 2-(4-amino-1,1-dioxothian-4-yl)acetate

methyl 2-(4-amino-1,1-dioxothian-4-yl)acetate (PubChem CID 75356327) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 2-(4-amino-1,1-dioxothian-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-amino-1,1-dioxothian-4-yl)acetate
PubChem CID75356327
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Namemethyl 2-(4-amino-1,1-dioxothian-4-yl)acetate
SMILESCOC(=O)CC1(N)CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO4S/c1-13-7(10)6-8(9)2-4-14(11,12)5-3-8/h2-6,9H2,1H3
InChIKeyIEHAJRMDJQJEBS-UHFFFAOYSA-N
XLogP-0.54
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate
CID 115041474
methyl 2-(3-aminopyrrolidin-3-yl)acetate
CID 115012363
methyl 2-(1-amino-4-tert-butyl-4-methylcyclohexyl)acetate
CID 70866796
methyl 2-(3-amino-1-methylazepan-3-yl)acetate
CID 83908328
methyl 2-(3-aminooxan-3-yl)acetate
CID 75356322
methyl 2-(1-amino-3-methylcyclohexyl)acetate
CID 79848601
methyl 2-(1-amino-3-ethoxycyclobutyl)acetate
CID 106824251
2-(1-aminocyclopentyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 64685407
methyl 2-[8-(methylamino)spiro[4.5]decan-8-yl]acetate
CID 114820854
tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate
CID 115049141
methyl 2-(1-hydroxycyclobutyl)acetate
CID 59069629
1-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylic acid
CID 59620516

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-1,1-dioxothian-4-yl)acetate?
The IUPAC name of methyl 2-(4-amino-1,1-dioxothian-4-yl)acetate (CID 75356327) is methyl 2-(4-amino-1,1-dioxothian-4-yl)acetate.
What is the SMILES notation for methyl 2-(4-amino-1,1-dioxothian-4-yl)acetate?
The canonical SMILES for methyl 2-(4-amino-1,1-dioxothian-4-yl)acetate is COC(=O)CC1(N)CCS(=O)(=O)CC1.
What is the InChIKey of methyl 2-(4-amino-1,1-dioxothian-4-yl)acetate?
The InChIKey is IEHAJRMDJQJEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-13-7(10)6-8(9)2-4-14(11,12)5-3-8/h2-6,9H2,1H3.
What are the key properties of methyl 2-(4-amino-1,1-dioxothian-4-yl)acetate?
methyl 2-(4-amino-1,1-dioxothian-4-yl)acetate has a molecular weight of 221.28 g/mol, XLogP of -0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-1,1-dioxothian-4-yl)acetate is sourced from PubChem (CID 75356327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).