methyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate

C18H17BrO2S — CID 135006436

IUPACmethyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate
SMILESC=CCC(Sc1ccccc1)(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrO2S/c1-3-13-18(17(20)21-2,14-9-11-15(19)12-10-14)22-16-7-5-4-6-8-16/h3-12H,1,13H2,2H3
InChIKeyYQRYQUSGWOJDLR-UHFFFAOYSA-N
MW377.30 g/mol
LogP5.19
Rot. Bonds6

About methyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate

methyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate (PubChem CID 135006436) has the molecular formula C18H17BrO2S and a molecular weight of 377.30 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate
PubChem CID135006436
Molecular FormulaC18H17BrO2S
Molecular Weight377.30 g/mol
Exact Mass376.01
IUPAC Namemethyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate
SMILESC=CCC(Sc1ccccc1)(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrO2S/c1-3-13-18(17(20)21-2,14-9-11-15(19)12-10-14)22-16-7-5-4-6-8-16/h3-12H,1,13H2,2H3
InChIKeyYQRYQUSGWOJDLR-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.30
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate (CID 135006436) is methyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate is C=CCC(Sc1ccccc1)(C(=O)OC)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate?
The InChIKey is YQRYQUSGWOJDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2S/c1-3-13-18(17(20)21-2,14-9-11-15(19)12-10-14)22-16-7-5-4-6-8-16/h3-12H,1,13H2,2H3.
What are the key properties of methyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate?
methyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate has a molecular weight of 377.30 g/mol, XLogP of 5.19, 6 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-phenylsulfanylpent-4-enoate is sourced from PubChem (CID 135006436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).