2-[(1,1-dioxothiolan-3-yl)amino]acetic acid;hydrochloride

C6H12ClNO4S — CID 50988792

IUPAC2-[(1,1-dioxothiolan-3-yl)amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNC1CCS(=O)(=O)C1
InChIInChI=1S/C6H11NO4S.ClH/c8-6(9)3-7-5-1-2-12(10,11)4-5;/h5,7H,1-4H2,(H,8,9);1H
InChIKeyBQOGPKYVTQMVRQ-UHFFFAOYSA-N
MW229.68 g/mol
LogP-0.73
Rot. Bonds3

About 2-[(1,1-dioxothiolan-3-yl)amino]acetic acid;hydrochloride

2-[(1,1-dioxothiolan-3-yl)amino]acetic acid;hydrochloride (PubChem CID 50988792) has the molecular formula C6H12ClNO4S and a molecular weight of 229.68 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)amino]acetic acid;hydrochloride
PubChem CID50988792
Molecular FormulaC6H12ClNO4S
Molecular Weight229.68 g/mol
Exact Mass229.02
IUPAC Name2-[(1,1-dioxothiolan-3-yl)amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNC1CCS(=O)(=O)C1
InChIInChI=1S/C6H11NO4S.ClH/c8-6(9)3-7-5-1-2-12(10,11)4-5;/h5,7H,1-4H2,(H,8,9);1H
InChIKeyBQOGPKYVTQMVRQ-UHFFFAOYSA-N
XLogP-0.73
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]acetic acid;hydrochloride?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]acetic acid;hydrochloride (CID 50988792) is 2-[(1,1-dioxothiolan-3-yl)amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)amino]acetic acid;hydrochloride is Cl.O=C(O)CNC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)amino]acetic acid;hydrochloride?
The InChIKey is BQOGPKYVTQMVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S.ClH/c8-6(9)3-7-5-1-2-12(10,11)4-5;/h5,7H,1-4H2,(H,8,9);1H.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)amino]acetic acid;hydrochloride?
2-[(1,1-dioxothiolan-3-yl)amino]acetic acid;hydrochloride has a molecular weight of 229.68 g/mol, XLogP of -0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)amino]acetic acid;hydrochloride is sourced from PubChem (CID 50988792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).