ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate

C17H20F2O4S — CID 156865309

IUPACethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)F)OC(Sc2ccccc2)CC1OCC
InChIInChI=1S/C17H20F2O4S/c1-3-21-12-10-13(24-11-8-6-5-7-9-11)23-15(16(18)19)14(12)17(20)22-4-2/h5-9,12-13,16H,3-4,10H2,1-2H3
InChIKeyQTDPCMFJOFQGHD-UHFFFAOYSA-N
MW358.41 g/mol
LogP4.01
Rot. Bonds7

About ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate

ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 156865309) has the molecular formula C17H20F2O4S and a molecular weight of 358.41 g/mol. Its IUPAC name is ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID156865309
Molecular FormulaC17H20F2O4S
Molecular Weight358.41 g/mol
Exact Mass358.11
IUPAC Nameethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)F)OC(Sc2ccccc2)CC1OCC
InChIInChI=1S/C17H20F2O4S/c1-3-21-12-10-13(24-11-8-6-5-7-9-11)23-15(16(18)19)14(12)17(20)22-4-2/h5-9,12-13,16H,3-4,10H2,1-2H3
InChIKeyQTDPCMFJOFQGHD-UHFFFAOYSA-N
XLogP4.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Triphenylsulfonium 2,2-difluoro-3-methacryloyloxypentanoate
CID 86657208
ethyl 4-ethoxy-2-phenylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865304
4,6-Dimethyl-2-(phenylsulfanylmethoxy)cyclohexa-3,6-diene-1,3-dicarboxylic acid
CID 70481808
5-[[5-(3-hydroxy-5-phenylsulfanylpentanoyl)oxy-2H-thiopyran-3-yl]oxy]pentanoic acid
CID 91605855
4-Methoxy-5-(2-methylpropyl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one
CID 123921694
4-Hydroxy-5-(3-methylbuta-1,3-dien-2-yl)-2-(2-phenylsulfanylethyl)-2,3-dihydropyran-6-one
CID 144636039
ethyl (E,2E)-2-[5-(phenylsulfanylmethyl)oxolan-2-ylidene]hex-4-enoate
CID 10854047
methyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate
CID 102344007

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate (CID 156865309) is ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate is CCOC(=O)C1=C(C(F)F)OC(Sc2ccccc2)CC1OCC.
What is the InChIKey of ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is QTDPCMFJOFQGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2O4S/c1-3-21-12-10-13(24-11-8-6-5-7-9-11)23-15(16(18)19)14(12)17(20)22-4-2/h5-9,12-13,16H,3-4,10H2,1-2H3.
What are the key properties of ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate?
ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 358.41 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 156865309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).