methyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate

C16H14O2S — CID 13109455

IUPACmethyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate
SMILESCOC(=O)/C=C(\Sc1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O2S/c1-18-16(17)12-15(13-8-4-2-5-9-13)19-14-10-6-3-7-11-14/h2-12H,1H3/b15-12-
InChIKeyYGTAIVSANUZYGZ-QINSGFPZSA-N
MW270.35 g/mol
LogP3.99
Rot. Bonds4

About methyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate

methyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate (PubChem CID 13109455) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate
PubChem CID13109455
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Namemethyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate
SMILESCOC(=O)/C=C(\Sc1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O2S/c1-18-16(17)12-15(13-8-4-2-5-9-13)19-14-10-6-3-7-11-14/h2-12H,1H3/b15-12-
InChIKeyYGTAIVSANUZYGZ-QINSGFPZSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate?
The IUPAC name of methyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate (CID 13109455) is methyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate is COC(=O)/C=C(\Sc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate?
The InChIKey is YGTAIVSANUZYGZ-QINSGFPZSA-N. The full InChI is InChI=1S/C16H14O2S/c1-18-16(17)12-15(13-8-4-2-5-9-13)19-14-10-6-3-7-11-14/h2-12H,1H3/b15-12-.
What are the key properties of methyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate?
methyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate has a molecular weight of 270.35 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 13109455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).