(1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid;carbon dioxide

C7H9NO6S — CID 160568601

IUPAC(1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid;carbon dioxide
SMILESN[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2C[C@H]21.O=C=O
InChIInChI=1S/C6H9NO4S.CO2/c7-6(5(8)9)2-12(10,11)4-1-3(4)6;2-1-3/h3-4H,1-2,7H2,(H,8,9);/t3-,4+,6+;/m1./s1
InChIKeyRAGITMVOKHPHIE-ALPOACFDSA-N
MW235.22 g/mol
LogP-2.00
Rot. Bonds1

About (1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid;carbon dioxide

(1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid;carbon dioxide (PubChem CID 160568601) has the molecular formula C7H9NO6S and a molecular weight of 235.22 g/mol. Its IUPAC name is (1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid;carbon dioxide.

Molecular Properties

Compound Name(1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid;carbon dioxide
PubChem CID160568601
Molecular FormulaC7H9NO6S
Molecular Weight235.22 g/mol
Exact Mass235.02
IUPAC Name(1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid;carbon dioxide
SMILESN[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2C[C@H]21.O=C=O
InChIInChI=1S/C6H9NO4S.CO2/c7-6(5(8)9)2-12(10,11)4-1-3(4)6;2-1-3/h3-4H,1-2,7H2,(H,8,9);/t3-,4+,6+;/m1./s1
InChIKeyRAGITMVOKHPHIE-ALPOACFDSA-N
XLogP-2.00
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 5-2.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid;carbon dioxide?
The IUPAC name of (1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid;carbon dioxide (CID 160568601) is (1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid;carbon dioxide.
What is the SMILES notation for (1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid;carbon dioxide?
The canonical SMILES for (1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid;carbon dioxide is N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2C[C@H]21.O=C=O.
What is the InChIKey of (1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid;carbon dioxide?
The InChIKey is RAGITMVOKHPHIE-ALPOACFDSA-N. The full InChI is InChI=1S/C6H9NO4S.CO2/c7-6(5(8)9)2-12(10,11)4-1-3(4)6;2-1-3/h3-4H,1-2,7H2,(H,8,9);/t3-,4+,6+;/m1./s1.
What are the key properties of (1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid;carbon dioxide?
(1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid;carbon dioxide has a molecular weight of 235.22 g/mol, XLogP of -2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid;carbon dioxide is sourced from PubChem (CID 160568601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).