methyl (Z)-2-(benzylsulfanylmethyl)-3-phenylprop-2-enoate

C18H18O2S — CID 139256363

IUPACmethyl (Z)-2-(benzylsulfanylmethyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CSCc1ccccc1
InChIInChI=1S/C18H18O2S/c1-20-18(19)17(12-15-8-4-2-5-9-15)14-21-13-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3/b17-12+
InChIKeyBZMUVKZEBPHXRQ-SFQUDFHCSA-N
MW298.41 g/mol
LogP4.18
Rot. Bonds6

About methyl (Z)-2-(benzylsulfanylmethyl)-3-phenylprop-2-enoate

methyl (Z)-2-(benzylsulfanylmethyl)-3-phenylprop-2-enoate (PubChem CID 139256363) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl (Z)-2-(benzylsulfanylmethyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(benzylsulfanylmethyl)-3-phenylprop-2-enoate
PubChem CID139256363
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Namemethyl (Z)-2-(benzylsulfanylmethyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CSCc1ccccc1
InChIInChI=1S/C18H18O2S/c1-20-18(19)17(12-15-8-4-2-5-9-15)14-21-13-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3/b17-12+
InChIKeyBZMUVKZEBPHXRQ-SFQUDFHCSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.18
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)-2-(benzylsulfanylmethyl)-3-phenylprop-2-enoate?
The IUPAC name of methyl (Z)-2-(benzylsulfanylmethyl)-3-phenylprop-2-enoate (CID 139256363) is methyl (Z)-2-(benzylsulfanylmethyl)-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(benzylsulfanylmethyl)-3-phenylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-(benzylsulfanylmethyl)-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)CSCc1ccccc1.
What is the InChIKey of methyl (Z)-2-(benzylsulfanylmethyl)-3-phenylprop-2-enoate?
The InChIKey is BZMUVKZEBPHXRQ-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H18O2S/c1-20-18(19)17(12-15-8-4-2-5-9-15)14-21-13-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3/b17-12+.
What are the key properties of methyl (Z)-2-(benzylsulfanylmethyl)-3-phenylprop-2-enoate?
methyl (Z)-2-(benzylsulfanylmethyl)-3-phenylprop-2-enoate has a molecular weight of 298.41 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(benzylsulfanylmethyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 139256363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).