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

C6H9NO4S — CID 58403736

IUPAC(1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid
SMILESN[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2C[C@H]21
InChIInChI=1S/C6H9NO4S/c7-6(5(8)9)2-12(10,11)4-1-3(4)6/h3-4H,1-2,7H2,(H,8,9)/t3-,4+,6+/m1/s1
InChIKeyLYAKDASKOLZJRQ-IWGUZYHVSA-N
MW191.21 g/mol
LogP-1.41
Rot. Bonds1

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

(1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid (PubChem CID 58403736) has the molecular formula C6H9NO4S and a molecular weight of 191.21 g/mol. Its IUPAC name is (1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid
PubChem CID58403736
Molecular FormulaC6H9NO4S
Molecular Weight191.21 g/mol
Exact Mass191.03
IUPAC Name(1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid
SMILESN[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2C[C@H]21
InChIInChI=1S/C6H9NO4S/c7-6(5(8)9)2-12(10,11)4-1-3(4)6/h3-4H,1-2,7H2,(H,8,9)/t3-,4+,6+/m1/s1
InChIKeyLYAKDASKOLZJRQ-IWGUZYHVSA-N
XLogP-1.41
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of (1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid (CID 58403736) is (1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid.
What is the SMILES notation for (1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid?
The canonical SMILES for (1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid is N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2C[C@H]21.
What is the InChIKey of (1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid?
The InChIKey is LYAKDASKOLZJRQ-IWGUZYHVSA-N. The full InChI is InChI=1S/C6H9NO4S/c7-6(5(8)9)2-12(10,11)4-1-3(4)6/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?
(1S,4S,5S)-4-amino-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylic acid has a molecular weight of 191.21 g/mol, XLogP of -1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 58403736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).