(2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C9H11NO4S2 — CID 88597798

IUPAC(2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(O)[C@@H]1C(=O)N2[C@@H]1S[C@@H](C=S)[C@H]2C(=O)O
InChIInChI=1S/C9H11NO4S2/c1-3(11)5-7(12)10-6(9(13)14)4(2-15)16-8(5)10/h2-6,8,11H,1H3,(H,13,14)/t3?,4-,5+,6-,8+/m0/s1
InChIKeyYQBNOLQAEYLQLQ-YRSMSZJHSA-N
MW261.32 g/mol
LogP-0.28
Rot. Bonds3

About (2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88597798) has the molecular formula C9H11NO4S2 and a molecular weight of 261.32 g/mol. Its IUPAC name is (2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID88597798
Molecular FormulaC9H11NO4S2
Molecular Weight261.32 g/mol
Exact Mass261.01
IUPAC Name(2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(O)[C@@H]1C(=O)N2[C@@H]1S[C@@H](C=S)[C@H]2C(=O)O
InChIInChI=1S/C9H11NO4S2/c1-3(11)5-7(12)10-6(9(13)14)4(2-15)16-8(5)10/h2-6,8,11H,1H3,(H,13,14)/t3?,4-,5+,6-,8+/m0/s1
InChIKeyYQBNOLQAEYLQLQ-YRSMSZJHSA-N
XLogP-0.28
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88597798) is (2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(O)[C@@H]1C(=O)N2[C@@H]1S[C@@H](C=S)[C@H]2C(=O)O.
What is the InChIKey of (2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is YQBNOLQAEYLQLQ-YRSMSZJHSA-N. The full InChI is InChI=1S/C9H11NO4S2/c1-3(11)5-7(12)10-6(9(13)14)4(2-15)16-8(5)10/h2-6,8,11H,1H3,(H,13,14)/t3?,4-,5+,6-,8+/m0/s1.
What are the key properties of (2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methanethioyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88597798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).