methyl 4-cyano-6-methoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate

C15H15NO4S — CID 10017967

IUPACmethyl 4-cyano-6-methoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=C(OC)OC(Sc2ccccc2)CC1C#N
InChIInChI=1S/C15H15NO4S/c1-18-14(17)13-10(9-16)8-12(20-15(13)19-2)21-11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3
InChIKeyYFTOILMCVIHWBO-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.70
Rot. Bonds4

About methyl 4-cyano-6-methoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate

methyl 4-cyano-6-methoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 10017967) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is methyl 4-cyano-6-methoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-6-methoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID10017967
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Namemethyl 4-cyano-6-methoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=C(OC)OC(Sc2ccccc2)CC1C#N
InChIInChI=1S/C15H15NO4S/c1-18-14(17)13-10(9-16)8-12(20-15(13)19-2)21-11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3
InChIKeyYFTOILMCVIHWBO-UHFFFAOYSA-N
XLogP2.70
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-6-methoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl 4-cyano-6-methoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate (CID 10017967) is methyl 4-cyano-6-methoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl 4-cyano-6-methoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl 4-cyano-6-methoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate is COC(=O)C1=C(OC)OC(Sc2ccccc2)CC1C#N.
What is the InChIKey of methyl 4-cyano-6-methoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is YFTOILMCVIHWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-18-14(17)13-10(9-16)8-12(20-15(13)19-2)21-11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3.
What are the key properties of methyl 4-cyano-6-methoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate?
methyl 4-cyano-6-methoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-6-methoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 10017967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).