methyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate

C11H10O3S — CID 131582271

IUPACmethyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate
SMILESCOC(=O)C1CC(=O)c2ccccc2S1
InChIInChI=1S/C11H10O3S/c1-14-11(13)10-6-8(12)7-4-2-3-5-9(7)15-10/h2-5,10H,6H2,1H3
InChIKeyWUKFRFXGGQPEFH-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.91
Rot. Bonds1

About methyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate

methyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate (PubChem CID 131582271) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is methyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate
PubChem CID131582271
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Namemethyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate
SMILESCOC(=O)C1CC(=O)c2ccccc2S1
InChIInChI=1S/C11H10O3S/c1-14-11(13)10-6-8(12)7-4-2-3-5-9(7)15-10/h2-5,10H,6H2,1H3
InChIKeyWUKFRFXGGQPEFH-UHFFFAOYSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylate
CID 10633555
methyl (2R)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 8564769
(2R)-2-(4-methoxyphenyl)-2,3-dihydrothiochromen-4-one
CID 102315074
2-ethyl-2,3-dihydrothiochromen-4-one
CID 10104048
methyl 1,3-benzodithiole-2-carboxylate
CID 11020212
(4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate
CID 59476672
(2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate
CID 97082979
(2,4-dichloro-2,3-dihydro-1-benzothiepin-5-yl) acetate
CID 121015836
methyl 7-methyl-3-oxo-1,2-dihydroindene-1-carboxylate
CID 121009125
methyl 5-methyl-4-oxothiolane-2-carboxylate
CID 130027968
benzo[b][1]benzothiocine-10,12-dione
CID 13450297
methyl (3R)-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 92859901

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate?
The IUPAC name of methyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate (CID 131582271) is methyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate.
What is the SMILES notation for methyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate?
The canonical SMILES for methyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate is COC(=O)C1CC(=O)c2ccccc2S1.
What is the InChIKey of methyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate?
The InChIKey is WUKFRFXGGQPEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c1-14-11(13)10-6-8(12)7-4-2-3-5-9(7)15-10/h2-5,10H,6H2,1H3.
What are the key properties of methyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate?
methyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate has a molecular weight of 222.26 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate is sourced from PubChem (CID 131582271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).