methyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate

C18H18O3S — CID 86244838

IUPACmethyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate
SMILESCOC(=O)C1SCCOC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O3S/c1-20-17(19)16-18(21-12-13-22-16,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3
InChIKeyCWJVIFOKNNGKJS-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.24
Rot. Bonds3

About methyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate

methyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate (PubChem CID 86244838) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate
PubChem CID86244838
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Namemethyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate
SMILESCOC(=O)C1SCCOC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O3S/c1-20-17(19)16-18(21-12-13-22-16,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3
InChIKeyCWJVIFOKNNGKJS-UHFFFAOYSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one
CID 54684568
5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one
CID 54688985
5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one
CID 54688987
4-hydroxy-2-pentyl-5-phenethylsulfanyl-2-phenyl-3H-pyran-6-one
CID 54688988
5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one
CID 54688989
2-hexyl-4-hydroxy-5-phenethylsulfanyl-2-phenyl-3H-pyran-6-one
CID 54688990
5-benzylsulfanyl-4-hydroxy-2-isopentyl-2-phenyl-3H-pyran-6-one
CID 54688993
4-hydroxy-2-isopentyl-5-phenethylsulfanyl-2-phenyl-3H-pyran-6-one
CID 54688994
5-(4-hydroxy-6-oxo-5-phenethylsulfanyl-2-phenyl-3H-pyran-2-yl)pentanoic acid
CID 54689006
6-hexyl-4-hydroxy-6-phenyl-3-[(2-phenylethyl)sulfanyl]-5,6-dihydro-2H-pyran-2-one
CID 53741498
3-[(2-sec-Butylphenyl)sulfanyl]-5,6-dihydro-4-hydroxy-6-phenyl-6-(2-phenylethyl)-2H-pyran-2-one
CID 53774298
4-hydroxy-6,6-diphenyl-3-(phenylsulfanyl)-5,6-dihydro-2H-pyran-2-one
CID 53785391

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate?
The IUPAC name of methyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate (CID 86244838) is methyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate.
What is the SMILES notation for methyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate?
The canonical SMILES for methyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate is COC(=O)C1SCCOC1(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate?
The InChIKey is CWJVIFOKNNGKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-20-17(19)16-18(21-12-13-22-16,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3.
What are the key properties of methyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate?
methyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate is sourced from PubChem (CID 86244838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).