2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]acetate

C6H9NO4S — CID 7175731

IUPAC2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]acetate
SMILESO=C([O-])C[NH2+][C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C6H9NO4S/c8-6(9)3-7-5-1-2-12(10,11)4-5/h1-2,5,7H,3-4H2,(H,8,9)/t5-/m1/s1
InChIKeySKCKHIKDKBWSEK-RXMQYKEDSA-N
MW191.21 g/mol
LogP-3.39
Rot. Bonds3

About 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]acetate

2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]acetate (PubChem CID 7175731) has the molecular formula C6H9NO4S and a molecular weight of 191.21 g/mol. Its IUPAC name is 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]acetate
PubChem CID7175731
Molecular FormulaC6H9NO4S
Molecular Weight191.21 g/mol
Exact Mass191.03
IUPAC Name2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]acetate
SMILESO=C([O-])C[NH2+][C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C6H9NO4S/c8-6(9)3-7-5-1-2-12(10,11)4-5/h1-2,5,7H,3-4H2,(H,8,9)/t5-/m1/s1
InChIKeySKCKHIKDKBWSEK-RXMQYKEDSA-N
XLogP-3.39
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 5-3.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

carboxymethyl-(1,1-dioxo-2,3-dihydrothiophen-3-yl)azanium
CID 4615794
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 78442606
(2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate
CID 7047607
[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]azanium
CID 2531903
2-[[(3R,4S)-4-methoxy-1,1-dioxothiolan-3-yl]azaniumyl]acetate
CID 2305361
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride
CID 13356225
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrrolidine-1-carboxamide
CID 115583168
methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate
CID 7116289
(3S)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 7059052
2-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]acetate
CID 7258867
1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone
CID 60694047
N-carbamoyl-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]acetamide
CID 60694060

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]acetate?
The IUPAC name of 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]acetate (CID 7175731) is 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]acetate.
What is the SMILES notation for 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]acetate?
The canonical SMILES for 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]acetate is O=C([O-])C[NH2+][C@@H]1C=CS(=O)(=O)C1.
What is the InChIKey of 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]acetate?
The InChIKey is SKCKHIKDKBWSEK-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H9NO4S/c8-6(9)3-7-5-1-2-12(10,11)4-5/h1-2,5,7H,3-4H2,(H,8,9)/t5-/m1/s1.
What are the key properties of 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]acetate?
2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]acetate has a molecular weight of 191.21 g/mol, XLogP of -3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]acetate is sourced from PubChem (CID 7175731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).