methyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate

C17H16O2S — CID 15472952

IUPACmethyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate
SMILESCOC(=O)/C=C(/Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H16O2S/c1-19-17(18)13-16(12-14-8-4-2-5-9-14)20-15-10-6-3-7-11-15/h2-11,13H,12H2,1H3/b16-13-
InChIKeyNSCRANCVJIBDLY-SSZFMOIBSA-N
MW284.38 g/mol
LogP4.08
Rot. Bonds5

About methyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate

methyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate (PubChem CID 15472952) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate
PubChem CID15472952
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Namemethyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate
SMILESCOC(=O)/C=C(/Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H16O2S/c1-19-17(18)13-16(12-14-8-4-2-5-9-14)20-15-10-6-3-7-11-15/h2-11,13H,12H2,1H3/b16-13-
InChIKeyNSCRANCVJIBDLY-SSZFMOIBSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(p-Tolylthio)-2-pyrone
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methyl (E)-2-methyl-5-[(1S,6R)-6-(4-methylphenyl)sulfanyl-1-bicyclo[4.1.0]heptanyl]pent-2-enoate
CID 11810089
methyl (Z)-3-phenyl-2-phenylsulfanylprop-2-enoate
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methyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate
CID 13109455
5-(4-Methylphenyl)sulfinyl-2,3-dihydropyran-6-one
CID 13641861
methyl (Z)-4-(3-oxocyclohexyl)-3-phenylsulfanylbut-2-enoate
CID 13699480
Methyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate
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3-Phenyl-2-phenylsulfanyl-2-propenoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate?
The IUPAC name of methyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate (CID 15472952) is methyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate is COC(=O)/C=C(/Cc1ccccc1)Sc1ccccc1.
What is the InChIKey of methyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate?
The InChIKey is NSCRANCVJIBDLY-SSZFMOIBSA-N. The full InChI is InChI=1S/C17H16O2S/c1-19-17(18)13-16(12-14-8-4-2-5-9-14)20-15-10-6-3-7-11-15/h2-11,13H,12H2,1H3/b16-13-.
What are the key properties of methyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate?
methyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate has a molecular weight of 284.38 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate is sourced from PubChem (CID 15472952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).