2-amino-2-(1,1-dioxothiolan-3-yl)acetic acid

C6H11NO4S — CID 61057131

IUPAC2-amino-2-(1,1-dioxothiolan-3-yl)acetic acid
SMILESNC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C6H11NO4S/c7-5(6(8)9)4-1-2-12(10,11)3-4/h4-5H,1-3,7H2,(H,8,9)
InChIKeyPNUCQEVTIYHOEJ-UHFFFAOYSA-N
MW193.22 g/mol
LogP-1.17
Rot. Bonds2

About 2-amino-2-(1,1-dioxothiolan-3-yl)acetic acid

2-amino-2-(1,1-dioxothiolan-3-yl)acetic acid (PubChem CID 61057131) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 2-amino-2-(1,1-dioxothiolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(1,1-dioxothiolan-3-yl)acetic acid
PubChem CID61057131
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name2-amino-2-(1,1-dioxothiolan-3-yl)acetic acid
SMILESNC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C6H11NO4S/c7-5(6(8)9)4-1-2-12(10,11)3-4/h4-5H,1-3,7H2,(H,8,9)
InChIKeyPNUCQEVTIYHOEJ-UHFFFAOYSA-N
XLogP-1.17
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(1,1-dioxothiolan-3-yl)acetic acid?
The IUPAC name of 2-amino-2-(1,1-dioxothiolan-3-yl)acetic acid (CID 61057131) is 2-amino-2-(1,1-dioxothiolan-3-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(1,1-dioxothiolan-3-yl)acetic acid?
The canonical SMILES for 2-amino-2-(1,1-dioxothiolan-3-yl)acetic acid is NC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-2-(1,1-dioxothiolan-3-yl)acetic acid?
The InChIKey is PNUCQEVTIYHOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c7-5(6(8)9)4-1-2-12(10,11)3-4/h4-5H,1-3,7H2,(H,8,9).
What are the key properties of 2-amino-2-(1,1-dioxothiolan-3-yl)acetic acid?
2-amino-2-(1,1-dioxothiolan-3-yl)acetic acid has a molecular weight of 193.22 g/mol, XLogP of -1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(1,1-dioxothiolan-3-yl)acetic acid is sourced from PubChem (CID 61057131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).