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

C13H16O2S — CID 138563831

IUPACmethyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate
SMILESCOC(=O)C1CSc2ccccc2C1(C)C
InChIInChI=1S/C13H16O2S/c1-13(2)9-6-4-5-7-11(9)16-8-10(13)12(14)15-3/h4-7,10H,8H2,1-3H3
InChIKeyRYQJZAUPDROMIN-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.86
Rot. Bonds1

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

methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate (PubChem CID 138563831) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate
PubChem CID138563831
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Namemethyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate
SMILESCOC(=O)C1CSc2ccccc2C1(C)C
InChIInChI=1S/C13H16O2S/c1-13(2)9-6-4-5-7-11(9)16-8-10(13)12(14)15-3/h4-7,10H,8H2,1-3H3
InChIKeyRYQJZAUPDROMIN-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate?
The IUPAC name of methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate (CID 138563831) is methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate.
What is the SMILES notation for methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate?
The canonical SMILES for methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate is COC(=O)C1CSc2ccccc2C1(C)C.
What is the InChIKey of methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate?
The InChIKey is RYQJZAUPDROMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-13(2)9-6-4-5-7-11(9)16-8-10(13)12(14)15-3/h4-7,10H,8H2,1-3H3.
What are the key properties of methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate?
methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate has a molecular weight of 236.34 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate is sourced from PubChem (CID 138563831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).