methyl 4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate

C19H18O2S — CID 10244892

IUPACmethyl 4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate
SMILESCOC(=O)C1CSC(c2ccccc2)=CC1c1ccccc1
InChIInChI=1S/C19H18O2S/c1-21-19(20)17-13-22-18(15-10-6-3-7-11-15)12-16(17)14-8-4-2-5-9-14/h2-12,16-17H,13H2,1H3
InChIKeyCAUQULYAJHZBAI-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.35
Rot. Bonds3

About methyl 4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate

methyl 4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate (PubChem CID 10244892) has the molecular formula C19H18O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate
PubChem CID10244892
Molecular FormulaC19H18O2S
Molecular Weight310.42 g/mol
Exact Mass310.10
IUPAC Namemethyl 4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate
SMILESCOC(=O)C1CSC(c2ccccc2)=CC1c1ccccc1
InChIInChI=1S/C19H18O2S/c1-21-19(20)17-13-22-18(15-10-6-3-7-11-15)12-16(17)14-8-4-2-5-9-14/h2-12,16-17H,13H2,1H3
InChIKeyCAUQULYAJHZBAI-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate?
The IUPAC name of methyl 4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate (CID 10244892) is methyl 4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate.
What is the SMILES notation for methyl 4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate?
The canonical SMILES for methyl 4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate is COC(=O)C1CSC(c2ccccc2)=CC1c1ccccc1.
What is the InChIKey of methyl 4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate?
The InChIKey is CAUQULYAJHZBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2S/c1-21-19(20)17-13-22-18(15-10-6-3-7-11-15)12-16(17)14-8-4-2-5-9-14/h2-12,16-17H,13H2,1H3.
What are the key properties of methyl 4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate?
methyl 4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxylate is sourced from PubChem (CID 10244892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).