carboxymethyl-(1,1-dioxo-2,3-dihydrothiophen-3-yl)azanium

C6H10NO4S+ — CID 4615794

IUPACcarboxymethyl-(1,1-dioxo-2,3-dihydrothiophen-3-yl)azanium
SMILESO=C(O)C[NH2+]C1C=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)/p+1
InChIKeySKCKHIKDKBWSEK-UHFFFAOYSA-O
MW192.22 g/mol
LogP-2.05
Rot. Bonds3

About carboxymethyl-(1,1-dioxo-2,3-dihydrothiophen-3-yl)azanium

carboxymethyl-(1,1-dioxo-2,3-dihydrothiophen-3-yl)azanium (PubChem CID 4615794) has the molecular formula C6H10NO4S+ and a molecular weight of 192.22 g/mol. Its IUPAC name is carboxymethyl-(1,1-dioxo-2,3-dihydrothiophen-3-yl)azanium.

Molecular Properties

Compound Namecarboxymethyl-(1,1-dioxo-2,3-dihydrothiophen-3-yl)azanium
PubChem CID4615794
Molecular FormulaC6H10NO4S+
Molecular Weight192.22 g/mol
Exact Mass192.03
IUPAC Namecarboxymethyl-(1,1-dioxo-2,3-dihydrothiophen-3-yl)azanium
SMILESO=C(O)C[NH2+]C1C=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)/p+1
InChIKeySKCKHIKDKBWSEK-UHFFFAOYSA-O
XLogP-2.05
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 5-2.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]acetate
CID 7175731
[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]azanium
CID 2531903
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrrolidine-1-carboxamide
CID 115583168
4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77099074
(2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid
CID 7047610
(2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate
CID 7047607
3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-hydroxy-2-methylpropanoic acid
CID 104644664
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl chloride
CID 13356225
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 78442606
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]hexanoic acid
CID 103255038
N-carbamoyl-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]acetamide
CID 60694060
1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone
CID 60694047

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-(1,1-dioxo-2,3-dihydrothiophen-3-yl)azanium?
The IUPAC name of carboxymethyl-(1,1-dioxo-2,3-dihydrothiophen-3-yl)azanium (CID 4615794) is carboxymethyl-(1,1-dioxo-2,3-dihydrothiophen-3-yl)azanium.
What is the SMILES notation for carboxymethyl-(1,1-dioxo-2,3-dihydrothiophen-3-yl)azanium?
The canonical SMILES for carboxymethyl-(1,1-dioxo-2,3-dihydrothiophen-3-yl)azanium is O=C(O)C[NH2+]C1C=CS(=O)(=O)C1.
What is the InChIKey of carboxymethyl-(1,1-dioxo-2,3-dihydrothiophen-3-yl)azanium?
The InChIKey is SKCKHIKDKBWSEK-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of carboxymethyl-(1,1-dioxo-2,3-dihydrothiophen-3-yl)azanium?
carboxymethyl-(1,1-dioxo-2,3-dihydrothiophen-3-yl)azanium has a molecular weight of 192.22 g/mol, XLogP of -2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-(1,1-dioxo-2,3-dihydrothiophen-3-yl)azanium is sourced from PubChem (CID 4615794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).