(1S,5R)-2-(2-methylsulfanylacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C8H12N2O5S2 — CID 71187665

IUPAC(1S,5R)-2-(2-methylsulfanylacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESCSCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C8H12N2O5S2/c1-16-4-6(11)9-3-2-5-7(9)8(12)10(5)17(13,14)15/h5,7H,2-4H2,1H3,(H,13,14,15)/t5-,7+/m1/s1
InChIKeyBAIIYDASYBFJCP-VDTYLAMSSA-N
MW280.33 g/mol
LogP-1.04
Rot. Bonds3

About (1S,5R)-2-(2-methylsulfanylacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1S,5R)-2-(2-methylsulfanylacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 71187665) has the molecular formula C8H12N2O5S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (1S,5R)-2-(2-methylsulfanylacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-2-(2-methylsulfanylacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID71187665
Molecular FormulaC8H12N2O5S2
Molecular Weight280.33 g/mol
Exact Mass280.02
IUPAC Name(1S,5R)-2-(2-methylsulfanylacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESCSCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C8H12N2O5S2/c1-16-4-6(11)9-3-2-5-7(9)8(12)10(5)17(13,14)15/h5,7H,2-4H2,1H3,(H,13,14,15)/t5-,7+/m1/s1
InChIKeyBAIIYDASYBFJCP-VDTYLAMSSA-N
XLogP-1.04
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-(2-methylsulfanylacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-2-(2-methylsulfanylacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 71187665) is (1S,5R)-2-(2-methylsulfanylacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-2-(2-methylsulfanylacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-2-(2-methylsulfanylacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is CSCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S,5R)-2-(2-methylsulfanylacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is BAIIYDASYBFJCP-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H12N2O5S2/c1-16-4-6(11)9-3-2-5-7(9)8(12)10(5)17(13,14)15/h5,7H,2-4H2,1H3,(H,13,14,15)/t5-,7+/m1/s1.
What are the key properties of (1S,5R)-2-(2-methylsulfanylacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-(2-methylsulfanylacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 280.33 g/mol, XLogP of -1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-(2-methylsulfanylacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 71187665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).