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

C10H9BrO2S — CID 135016618

IUPACmethyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate
SMILESCOC(=O)/C(=C/Br)Sc1ccccc1
InChIInChI=1S/C10H9BrO2S/c1-13-10(12)9(7-11)14-8-5-3-2-4-6-8/h2-7H,1H3/b9-7-
InChIKeyUNGHITZVIWQUON-CLFYSBASSA-N
MW273.15 g/mol
LogP3.19
Rot. Bonds3

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

methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate (PubChem CID 135016618) has the molecular formula C10H9BrO2S and a molecular weight of 273.15 g/mol. Its IUPAC name is methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate
PubChem CID135016618
Molecular FormulaC10H9BrO2S
Molecular Weight273.15 g/mol
Exact Mass271.95
IUPAC Namemethyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate
SMILESCOC(=O)/C(=C/Br)Sc1ccccc1
InChIInChI=1S/C10H9BrO2S/c1-13-10(12)9(7-11)14-8-5-3-2-4-6-8/h2-7H,1H3/b9-7-
InChIKeyUNGHITZVIWQUON-CLFYSBASSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.15
LogP ≤ 53.19
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-bromo-2-phenylsulfanylprop-2-enoate?
The IUPAC name of methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate (CID 135016618) is methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate is COC(=O)/C(=C/Br)Sc1ccccc1.
What is the InChIKey of methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate?
The InChIKey is UNGHITZVIWQUON-CLFYSBASSA-N. The full InChI is InChI=1S/C10H9BrO2S/c1-13-10(12)9(7-11)14-8-5-3-2-4-6-8/h2-7H,1H3/b9-7-.
What are the key properties of methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate?
methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate has a molecular weight of 273.15 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 135016618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).