bis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium

C8H14NO6S+ — CID 18801477

IUPACbis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium
SMILESO=C(O)C[NH+](CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13NO6S/c10-7(11)3-9(4-8(12)13)6-1-2-16(14,15)5-6/h6H,1-5H2,(H,10,11)(H,12,13)/p+1
InChIKeyBGCWFHXVBVYRBV-UHFFFAOYSA-O
MW252.27 g/mol
LogP-2.77
Rot. Bonds5

About bis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium

bis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium (PubChem CID 18801477) has the molecular formula C8H14NO6S+ and a molecular weight of 252.27 g/mol. Its IUPAC name is bis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium.

Molecular Properties

Compound Namebis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium
PubChem CID18801477
Molecular FormulaC8H14NO6S+
Molecular Weight252.27 g/mol
Exact Mass252.05
IUPAC Namebis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium
SMILESO=C(O)C[NH+](CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13NO6S/c10-7(11)3-9(4-8(12)13)6-1-2-16(14,15)5-6/h6H,1-5H2,(H,10,11)(H,12,13)/p+1
InChIKeyBGCWFHXVBVYRBV-UHFFFAOYSA-O
XLogP-2.77
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-2.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dioxothiolan-3-yl)-diethylazanium chloride
CID 44891414
[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium
CID 9242119
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium
CID 9242132
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium
CID 9242140
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
CID 43529555
4-methyl-1,1-dioxothiane-3-carboxylic acid
CID 84772401
4-hydroxy-1,1-dioxothiane-3-carboxylic acid
CID 82401360
[(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium
CID 7988281
[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 7998116
2-[cyclopentylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 105360727

Frequently Asked Questions

What is the IUPAC name of bis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium?
The IUPAC name of bis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium (CID 18801477) is bis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium.
What is the SMILES notation for bis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium?
The canonical SMILES for bis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium is O=C(O)C[NH+](CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of bis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium?
The InChIKey is BGCWFHXVBVYRBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H13NO6S/c10-7(11)3-9(4-8(12)13)6-1-2-16(14,15)5-6/h6H,1-5H2,(H,10,11)(H,12,13)/p+1.
What are the key properties of bis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium?
bis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium has a molecular weight of 252.27 g/mol, XLogP of -2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium is sourced from PubChem (CID 18801477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).