(6R)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride

C8H10ClNO3S2 — CID 174287653

IUPAC(6R)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
SMILESCSC1S[C@@H]2CC(=O)N2C=C1C(=O)O.Cl
InChIInChI=1S/C8H9NO3S2.ClH/c1-13-8-4(7(11)12)3-9-5(10)2-6(9)14-8;/h3,6,8H,2H2,1H3,(H,11,12);1H/t6-,8?;/m1./s1
InChIKeyDANYNVZPBTWAEO-GAQJHFJWSA-N
MW267.76 g/mol
LogP1.37
Rot. Bonds2

About (6R)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride

(6R)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride (PubChem CID 174287653) has the molecular formula C8H10ClNO3S2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (6R)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(6R)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
PubChem CID174287653
Molecular FormulaC8H10ClNO3S2
Molecular Weight267.76 g/mol
Exact Mass266.98
IUPAC Name(6R)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
SMILESCSC1S[C@@H]2CC(=O)N2C=C1C(=O)O.Cl
InChIInChI=1S/C8H9NO3S2.ClH/c1-13-8-4(7(11)12)3-9-5(10)2-6(9)14-8;/h3,6,8H,2H2,1H3,(H,11,12);1H/t6-,8?;/m1./s1
InChIKeyDANYNVZPBTWAEO-GAQJHFJWSA-N
XLogP1.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

3-Carboxycephem
CID 67015154
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 162330905
(6S)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 54161959
(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 54323204
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
CID 67449998
(6R)-4-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 67767736
(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 69652219
(6R)-4-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 70366553
(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride
CID 70388585
(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydroiodide
CID 70397620
(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;sulfuric acid
CID 70398358
(6R)-4-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 70435124

Frequently Asked Questions

What is the IUPAC name of (6R)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride?
The IUPAC name of (6R)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride (CID 174287653) is (6R)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (6R)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride?
The canonical SMILES for (6R)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride is CSC1S[C@@H]2CC(=O)N2C=C1C(=O)O.Cl.
What is the InChIKey of (6R)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride?
The InChIKey is DANYNVZPBTWAEO-GAQJHFJWSA-N. The full InChI is InChI=1S/C8H9NO3S2.ClH/c1-13-8-4(7(11)12)3-9-5(10)2-6(9)14-8;/h3,6,8H,2H2,1H3,(H,11,12);1H/t6-,8?;/m1./s1.
What are the key properties of (6R)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride?
(6R)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride has a molecular weight of 267.76 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 174287653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).