methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate

C12H14O3S — CID 20824497

IUPACmethyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)C(O)CCS2
InChIInChI=1S/C12H14O3S/c1-7-5-9-10(13)3-4-16-11(9)6-8(7)12(14)15-2/h5-6,10,13H,3-4H2,1-2H3
InChIKeyWWIHPVGPYRZRAI-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.31
Rot. Bonds1

About methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate

methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate (PubChem CID 20824497) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate
PubChem CID20824497
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Namemethyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)C(O)CCS2
InChIInChI=1S/C12H14O3S/c1-7-5-9-10(13)3-4-16-11(9)6-8(7)12(14)15-2/h5-6,10,13H,3-4H2,1-2H3
InChIKeyWWIHPVGPYRZRAI-UHFFFAOYSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 59089465
methyl 4-amino-6-chloro-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 20824484
methyl (4S)-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 59089434
methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate
CID 126514851
methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate
CID 141349895
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
methyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 141367760
methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate
CID 67182748
sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide
CID 162087241
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
CID 13411242
methyl 5-methyl-2,3-dihydro-1,4-benzodithiine-6-carboxylate
CID 18432367
iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate
CID 167589294

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate?
The IUPAC name of methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate (CID 20824497) is methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate?
The canonical SMILES for methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate is COC(=O)c1cc2c(cc1C)C(O)CCS2.
What is the InChIKey of methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate?
The InChIKey is WWIHPVGPYRZRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-7-5-9-10(13)3-4-16-11(9)6-8(7)12(14)15-2/h5-6,10,13H,3-4H2,1-2H3.
What are the key properties of methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate?
methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate has a molecular weight of 238.31 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-7-carboxylate is sourced from PubChem (CID 20824497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).