methyl 2-(4-bromophenyl)-2-phenylsulfanylpenta-3,4-dienoate

C18H15BrO2S — CID 135007191

IUPACmethyl 2-(4-bromophenyl)-2-phenylsulfanylpenta-3,4-dienoate
SMILESC=C=CC(Sc1ccccc1)(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrO2S/c1-3-13-18(17(20)21-2,14-9-11-15(19)12-10-14)22-16-7-5-4-6-8-16/h4-13H,1H2,2H3
InChIKeyQBCFMOMVJWKARZ-UHFFFAOYSA-N
MW375.29 g/mol
LogP4.95
Rot. Bonds5

About methyl 2-(4-bromophenyl)-2-phenylsulfanylpenta-3,4-dienoate

methyl 2-(4-bromophenyl)-2-phenylsulfanylpenta-3,4-dienoate (PubChem CID 135007191) has the molecular formula C18H15BrO2S and a molecular weight of 375.29 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-phenylsulfanylpenta-3,4-dienoate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-phenylsulfanylpenta-3,4-dienoate
PubChem CID135007191
Molecular FormulaC18H15BrO2S
Molecular Weight375.29 g/mol
Exact Mass374.00
IUPAC Namemethyl 2-(4-bromophenyl)-2-phenylsulfanylpenta-3,4-dienoate
SMILESC=C=CC(Sc1ccccc1)(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrO2S/c1-3-13-18(17(20)21-2,14-9-11-15(19)12-10-14)22-16-7-5-4-6-8-16/h4-13H,1H2,2H3
InChIKeyQBCFMOMVJWKARZ-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-phenylsulfanylpenta-3,4-dienoate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-phenylsulfanylpenta-3,4-dienoate (CID 135007191) is methyl 2-(4-bromophenyl)-2-phenylsulfanylpenta-3,4-dienoate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-phenylsulfanylpenta-3,4-dienoate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-phenylsulfanylpenta-3,4-dienoate is C=C=CC(Sc1ccccc1)(C(=O)OC)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-phenylsulfanylpenta-3,4-dienoate?
The InChIKey is QBCFMOMVJWKARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO2S/c1-3-13-18(17(20)21-2,14-9-11-15(19)12-10-14)22-16-7-5-4-6-8-16/h4-13H,1H2,2H3.
What are the key properties of methyl 2-(4-bromophenyl)-2-phenylsulfanylpenta-3,4-dienoate?
methyl 2-(4-bromophenyl)-2-phenylsulfanylpenta-3,4-dienoate has a molecular weight of 375.29 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-2-phenylsulfanylpenta-3,4-dienoate is sourced from PubChem (CID 135007191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).