methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate

C19H24O3S — CID 56641002

IUPACmethyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate
SMILESCCCC1OC(CSc2ccccc2)=C(C(=O)OC)C=C1CC
InChIInChI=1S/C19H24O3S/c1-4-9-17-14(5-2)12-16(19(20)21-3)18(22-17)13-23-15-10-7-6-8-11-15/h6-8,10-12,17H,4-5,9,13H2,1-3H3
InChIKeyLMRVVZBIXATRET-UHFFFAOYSA-N
MW332.46 g/mol
LogP4.74
Rot. Bonds7

About methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate

methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate (PubChem CID 56641002) has the molecular formula C19H24O3S and a molecular weight of 332.46 g/mol. Its IUPAC name is methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate
PubChem CID56641002
Molecular FormulaC19H24O3S
Molecular Weight332.46 g/mol
Exact Mass332.14
IUPAC Namemethyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate
SMILESCCCC1OC(CSc2ccccc2)=C(C(=O)OC)C=C1CC
InChIInChI=1S/C19H24O3S/c1-4-9-17-14(5-2)12-16(19(20)21-3)18(22-17)13-23-15-10-7-6-8-11-15/h6-8,10-12,17H,4-5,9,13H2,1-3H3
InChIKeyLMRVVZBIXATRET-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-Butyl 5-methyl 4-((phenylthio)methylene)-2-pentenedioate
CID 5386766
6-Fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylic acid ethyl ester
CID 12586994
ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]but-2-enoate
CID 102378508
4-methyl-2-phenylsulfanyl-2H-furan-5-one
CID 138970362
Ethyl 2-(phenylsulfanylmethyl)prop-2-enoate
CID 14847032
3-Methyl-2-buten-1-yl 2-(phenylthio)acetate
CID 531222
(Phenylthio)acetic acid, undec-2-enyl ester
CID 5353172
Ethyl 2-methyl-4-phenylsulfanylbuta-2,3-dienoate
CID 10998942
Ethyl 2-methyl-4-phenylsulfanylocta-2,3-dienoate
CID 11109053
phenyl 4,6-di-O-acetyl-2,3-dideoxy-1-thio-alpha-D-erythro-hex-2-enopyranoside
CID 11141814
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-(phenylthio)-, ethyl ester
CID 11832287
(2-Methyl-6-phenylsulfanylhex-1-en-3-yl) acetate
CID 14173490

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate?
The IUPAC name of methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate (CID 56641002) is methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate?
The canonical SMILES for methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate is CCCC1OC(CSc2ccccc2)=C(C(=O)OC)C=C1CC.
What is the InChIKey of methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate?
The InChIKey is LMRVVZBIXATRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3S/c1-4-9-17-14(5-2)12-16(19(20)21-3)18(22-17)13-23-15-10-7-6-8-11-15/h6-8,10-12,17H,4-5,9,13H2,1-3H3.
What are the key properties of methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate?
methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate has a molecular weight of 332.46 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate is sourced from PubChem (CID 56641002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).