CID 172796036

C7H9NNaO2S — CID 172796036

IUPAC—
SMILESO=C(O)C1=CCSC2CCN12.[Na]
InChIInChI=1S/C7H9NO2S.Na/c9-7(10)5-2-4-11-6-1-3-8(5)6;/h2,6H,1,3-4H2,(H,9,10);
InChIKeyQFEVWJLWVHCFPW-UHFFFAOYSA-N
MW194.21 g/mol
LogP0.35
Rot. Bonds1

About CID 172796036

CID 172796036 (PubChem CID 172796036) has the molecular formula C7H9NNaO2S and a molecular weight of 194.21 g/mol.

Molecular Properties

Compound NameCID 172796036
PubChem CID172796036
Molecular FormulaC7H9NNaO2S
Molecular Weight194.21 g/mol
Exact Mass194.03
IUPAC Name—
SMILESO=C(O)C1=CCSC2CCN12.[Na]
InChIInChI=1S/C7H9NO2S.Na/c9-7(10)5-2-4-11-6-1-3-8(5)6;/h2,6H,1,3-4H2,(H,9,10);
InChIKeyQFEVWJLWVHCFPW-UHFFFAOYSA-N
XLogP0.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze CID 172796036 with MolForge

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

Launch Full Analysis

Related Compounds

5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
CID 142648309
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide
CID 131713478
sodium;hydride;(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173457866
4-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride
CID 141015609
N,N-dimethylacetamide;(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 160504873
(7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12941983
2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid
CID 152568147
sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23718998
(6S)-7-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88611533
(6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88728928
(6S,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54042838
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504374

Frequently Asked Questions

What is the IUPAC name of CID 172796036?
The IUPAC name of CID 172796036 (CID 172796036) is not available.
What is the SMILES notation for CID 172796036?
The canonical SMILES for CID 172796036 is O=C(O)C1=CCSC2CCN12.[Na].
What is the InChIKey of CID 172796036?
The InChIKey is QFEVWJLWVHCFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S.Na/c9-7(10)5-2-4-11-6-1-3-8(5)6;/h2,6H,1,3-4H2,(H,9,10);.
What are the key properties of CID 172796036?
CID 172796036 has a molecular weight of 194.21 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172796036 is sourced from PubChem (CID 172796036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).