2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid

C9H15NO5S — CID 104517408

IUPAC2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-10(6-8(11)12)9(13)7-4-2-3-5-16(7,14)15/h7H,2-6H2,1H3,(H,11,12)
InChIKeyVWTQUQXYYOPKOC-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.50
Rot. Bonds3

About 2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid

2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid (PubChem CID 104517408) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid
PubChem CID104517408
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-10(6-8(11)12)9(13)7-4-2-3-5-16(7,14)15/h7H,2-6H2,1H3,(H,11,12)
InChIKeyVWTQUQXYYOPKOC-UHFFFAOYSA-N
XLogP-0.50
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid
CID 104517504
N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104522278
N-(2-chloro-3-methoxypropyl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104522258
N-methyl-1,1-dioxo-N-(piperidin-3-ylmethyl)thiane-2-carboxamide
CID 106627867
3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid
CID 104517569
3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 113421832
N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104555649
N-methyl-N-(morpholin-2-ylmethyl)-1,1-dioxothiane-2-carboxamide
CID 104520821
N-[2-(aminomethyl)cyclohexyl]-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104520756
N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide
CID 104522236
(2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide
CID 97352022
N-methyl-N-(1-methylsulfonylpropan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 136530241

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid (CID 104517408) is 2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid is CN(CC(=O)O)C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of 2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid?
The InChIKey is VWTQUQXYYOPKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-10(6-8(11)12)9(13)7-4-2-3-5-16(7,14)15/h7H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid?
2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid has a molecular weight of 249.29 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid is sourced from PubChem (CID 104517408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).