methyl (Z,5S)-5-hydroxy-7-phenyl-7-phenylsulfanylhept-2-enoate

C20H22O3S — CID 11727599

IUPACmethyl (Z,5S)-5-hydroxy-7-phenyl-7-phenylsulfanylhept-2-enoate
SMILESCOC(=O)/C=C\C[C@H](O)CC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O3S/c1-23-20(22)14-8-11-17(21)15-19(16-9-4-2-5-10-16)24-18-12-6-3-7-13-18/h2-10,12-14,17,19,21H,11,15H2,1H3/b14-8-/t17-,19?/m0/s1
InChIKeyRLTXVJIIANRVME-WTDQPEIMSA-N
MW342.46 g/mol
LogP4.39
Rot. Bonds8

About methyl (Z,5S)-5-hydroxy-7-phenyl-7-phenylsulfanylhept-2-enoate

methyl (Z,5S)-5-hydroxy-7-phenyl-7-phenylsulfanylhept-2-enoate (PubChem CID 11727599) has the molecular formula C20H22O3S and a molecular weight of 342.46 g/mol. Its IUPAC name is methyl (Z,5S)-5-hydroxy-7-phenyl-7-phenylsulfanylhept-2-enoate.

Molecular Properties

Compound Namemethyl (Z,5S)-5-hydroxy-7-phenyl-7-phenylsulfanylhept-2-enoate
PubChem CID11727599
Molecular FormulaC20H22O3S
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Namemethyl (Z,5S)-5-hydroxy-7-phenyl-7-phenylsulfanylhept-2-enoate
SMILESCOC(=O)/C=C\C[C@H](O)CC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O3S/c1-23-20(22)14-8-11-17(21)15-19(16-9-4-2-5-10-16)24-18-12-6-3-7-13-18/h2-10,12-14,17,19,21H,11,15H2,1H3/b14-8-/t17-,19?/m0/s1
InChIKeyRLTXVJIIANRVME-WTDQPEIMSA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-5-phenylsulfanylpent-2-enoate
CID 15864765
methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10990388
[(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 6450201
methyl (E)-5-hydroxy-4-phenylpent-2-enoate
CID 11041917
(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038
methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate
CID 11139120
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164679144
methyl (E,5R)-5-hydroxy-6-(4-methoxyphenoxy)hex-2-enoate
CID 134916379
methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-methyl-8-phenyloct-2-enoate
CID 11101270
methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
CID 10108177
2-phenyl-2-phenylsulfanylethanol
CID 11264720

Frequently Asked Questions

What is the IUPAC name of methyl (Z,5S)-5-hydroxy-7-phenyl-7-phenylsulfanylhept-2-enoate?
The IUPAC name of methyl (Z,5S)-5-hydroxy-7-phenyl-7-phenylsulfanylhept-2-enoate (CID 11727599) is methyl (Z,5S)-5-hydroxy-7-phenyl-7-phenylsulfanylhept-2-enoate.
What is the SMILES notation for methyl (Z,5S)-5-hydroxy-7-phenyl-7-phenylsulfanylhept-2-enoate?
The canonical SMILES for methyl (Z,5S)-5-hydroxy-7-phenyl-7-phenylsulfanylhept-2-enoate is COC(=O)/C=C\C[C@H](O)CC(Sc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (Z,5S)-5-hydroxy-7-phenyl-7-phenylsulfanylhept-2-enoate?
The InChIKey is RLTXVJIIANRVME-WTDQPEIMSA-N. The full InChI is InChI=1S/C20H22O3S/c1-23-20(22)14-8-11-17(21)15-19(16-9-4-2-5-10-16)24-18-12-6-3-7-13-18/h2-10,12-14,17,19,21H,11,15H2,1H3/b14-8-/t17-,19?/m0/s1.
What are the key properties of methyl (Z,5S)-5-hydroxy-7-phenyl-7-phenylsulfanylhept-2-enoate?
methyl (Z,5S)-5-hydroxy-7-phenyl-7-phenylsulfanylhept-2-enoate has a molecular weight of 342.46 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,5S)-5-hydroxy-7-phenyl-7-phenylsulfanylhept-2-enoate is sourced from PubChem (CID 11727599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).