methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate

C11H12O3S — CID 59089465

IUPACmethyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SCC[C@H]2O
InChIInChI=1S/C11H12O3S/c1-14-11(13)7-2-3-8-9(12)4-5-15-10(8)6-7/h2-3,6,9,12H,4-5H2,1H3/t9-/m1/s1
InChIKeySAGBRHBWJULIGA-SECBINFHSA-N
MW224.28 g/mol
LogP2.00
Rot. Bonds1

About methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate

methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate (PubChem CID 59089465) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate
PubChem CID59089465
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Namemethyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SCC[C@H]2O
InChIInChI=1S/C11H12O3S/c1-14-11(13)7-2-3-8-9(12)4-5-15-10(8)6-7/h2-3,6,9,12H,4-5H2,1H3/t9-/m1/s1
InChIKeySAGBRHBWJULIGA-SECBINFHSA-N
XLogP2.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 20824497
methyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 141367760
methyl 3-amino-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 143273258
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362
dimethyl 9,10-dihydroxy-9,10-dihydrophenanthrene-2,7-dicarboxylate
CID 138453798
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
CID 115098811
methyl 3-(methylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 59505320
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl (5S,6S)-5-hydroxy-6-methoxy-5,6-dihydronaphthalene-2-carboxylate
CID 71740035
methyl 1-formyl-2,3-dihydro-1H-indene-5-carboxylate
CID 86071683

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate?
The IUPAC name of methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate (CID 59089465) is methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate.
What is the SMILES notation for methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate?
The canonical SMILES for methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate is COC(=O)c1ccc2c(c1)SCC[C@H]2O.
What is the InChIKey of methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate?
The InChIKey is SAGBRHBWJULIGA-SECBINFHSA-N. The full InChI is InChI=1S/C11H12O3S/c1-14-11(13)7-2-3-8-9(12)4-5-15-10(8)6-7/h2-3,6,9,12H,4-5H2,1H3/t9-/m1/s1.
What are the key properties of methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate?
methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate has a molecular weight of 224.28 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate is sourced from PubChem (CID 59089465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).