methyl 3-methyl-4,6-diphenyl-2,4-dihydrothiopyran-3-carboxylate

C20H20O2S — CID 10336389

IUPACmethyl 3-methyl-4,6-diphenyl-2,4-dihydrothiopyran-3-carboxylate
SMILESCOC(=O)C1(C)CSC(c2ccccc2)=CC1c1ccccc1
InChIInChI=1S/C20H20O2S/c1-20(19(21)22-2)14-23-18(16-11-7-4-8-12-16)13-17(20)15-9-5-3-6-10-15/h3-13,17H,14H2,1-2H3
InChIKeyAMKSGFBICTZPPC-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.74
Rot. Bonds3

About methyl 3-methyl-4,6-diphenyl-2,4-dihydrothiopyran-3-carboxylate

methyl 3-methyl-4,6-diphenyl-2,4-dihydrothiopyran-3-carboxylate (PubChem CID 10336389) has the molecular formula C20H20O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is methyl 3-methyl-4,6-diphenyl-2,4-dihydrothiopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-4,6-diphenyl-2,4-dihydrothiopyran-3-carboxylate
PubChem CID10336389
Molecular FormulaC20H20O2S
Molecular Weight324.45 g/mol
Exact Mass324.12
IUPAC Namemethyl 3-methyl-4,6-diphenyl-2,4-dihydrothiopyran-3-carboxylate
SMILESCOC(=O)C1(C)CSC(c2ccccc2)=CC1c1ccccc1
InChIInChI=1S/C20H20O2S/c1-20(19(21)22-2)14-23-18(16-11-7-4-8-12-16)13-17(20)15-9-5-3-6-10-15/h3-13,17H,14H2,1-2H3
InChIKeyAMKSGFBICTZPPC-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,8-Bis((phenylmethyl)thio)octanoic acid
CID 24770514
Thiospasmin
CID 71525
3-(2-Carboxy-ethylsulfanyl)-3-[2-(8-phenyl-octyl)-phenyl]-propionic acid
CID 9803418
Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-
CID 9868007
(R)-2-Acetylsulfanyl-3-biphenyl-4-yl-propionic acid
CID 9948275
2-[(Acetylthio)methyl]-3-phenylpropionic Acid
CID 9991796
Methyl 2-tritylsulfanylacetate
CID 262768
Methyl 3-[(triphenylmethyl)sulfanyl]propanoate
CID 262773
2-beta-Carbomethoxy-3-alpha-phenyl-8-thiabicyclo[3.2.1]-octane
CID 44422761
2-beta-Carbomethoxy-3-alpha-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422762
2-beta-Carbomethoxy-3-alpha-(4-iodophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422768
methyl (2R,3R)-3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422773

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4,6-diphenyl-2,4-dihydrothiopyran-3-carboxylate?
The IUPAC name of methyl 3-methyl-4,6-diphenyl-2,4-dihydrothiopyran-3-carboxylate (CID 10336389) is methyl 3-methyl-4,6-diphenyl-2,4-dihydrothiopyran-3-carboxylate.
What is the SMILES notation for methyl 3-methyl-4,6-diphenyl-2,4-dihydrothiopyran-3-carboxylate?
The canonical SMILES for methyl 3-methyl-4,6-diphenyl-2,4-dihydrothiopyran-3-carboxylate is COC(=O)C1(C)CSC(c2ccccc2)=CC1c1ccccc1.
What is the InChIKey of methyl 3-methyl-4,6-diphenyl-2,4-dihydrothiopyran-3-carboxylate?
The InChIKey is AMKSGFBICTZPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2S/c1-20(19(21)22-2)14-23-18(16-11-7-4-8-12-16)13-17(20)15-9-5-3-6-10-15/h3-13,17H,14H2,1-2H3.
What are the key properties of methyl 3-methyl-4,6-diphenyl-2,4-dihydrothiopyran-3-carboxylate?
methyl 3-methyl-4,6-diphenyl-2,4-dihydrothiopyran-3-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4,6-diphenyl-2,4-dihydrothiopyran-3-carboxylate is sourced from PubChem (CID 10336389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).