methyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate

C11H9ClO3S — CID 95561645

IUPACmethyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate
SMILESCOC(=O)[C@@H]1CSc2ccc(Cl)cc2C1=O
InChIInChI=1S/C11H9ClO3S/c1-15-11(14)8-5-16-9-3-2-6(12)4-7(9)10(8)13/h2-4,8H,5H2,1H3/t8-/m1/s1
InChIKeyCKFZKUGJRWLILP-MRVPVSSYSA-N
MW256.71 g/mol
LogP2.42
Rot. Bonds1

About methyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate

methyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate (PubChem CID 95561645) has the molecular formula C11H9ClO3S and a molecular weight of 256.71 g/mol. Its IUPAC name is methyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate
PubChem CID95561645
Molecular FormulaC11H9ClO3S
Molecular Weight256.71 g/mol
Exact Mass256.00
IUPAC Namemethyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate
SMILESCOC(=O)[C@@H]1CSc2ccc(Cl)cc2C1=O
InChIInChI=1S/C11H9ClO3S/c1-15-11(14)8-5-16-9-3-2-6(12)4-7(9)10(8)13/h2-4,8H,5H2,1H3/t8-/m1/s1
InChIKeyCKFZKUGJRWLILP-MRVPVSSYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-methyl-2,3-dihydrothiochromen-4-one
CID 43538240
methyl (3R)-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 92859901
4-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-2,4-dioxobutanoic acid
CID 125486487
methyl 7-chloro-1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 83756205
methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
CID 12646133
methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate
CID 54245367
methyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate
CID 146382143
methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
CID 23158180
[(3-benzyl-6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]urea
CID 141282515
methane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene
CID 158336393
methyl 6-chloro-2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridine-3-carboxylate
CID 160617582
methyl 7-chloro-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 170903361

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate?
The IUPAC name of methyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate (CID 95561645) is methyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate.
What is the SMILES notation for methyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate?
The canonical SMILES for methyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate is COC(=O)[C@@H]1CSc2ccc(Cl)cc2C1=O.
What is the InChIKey of methyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate?
The InChIKey is CKFZKUGJRWLILP-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H9ClO3S/c1-15-11(14)8-5-16-9-3-2-6(12)4-7(9)10(8)13/h2-4,8H,5H2,1H3/t8-/m1/s1.
What are the key properties of methyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate?
methyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate has a molecular weight of 256.71 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate is sourced from PubChem (CID 95561645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).