3-(4-bromophenyl)-2-methylsulfanylprop-2-enoic acid

C10H9BrO2S — CID 54271403

IUPAC3-(4-bromophenyl)-2-methylsulfanylprop-2-enoic acid
SMILESCSC(=Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C10H9BrO2S/c1-14-9(10(12)13)6-7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,13)
InChIKeyRKJRDUKPKDFTJN-UHFFFAOYSA-N
MW273.15 g/mol
LogP3.24
Rot. Bonds3

About 3-(4-bromophenyl)-2-methylsulfanylprop-2-enoic acid

3-(4-bromophenyl)-2-methylsulfanylprop-2-enoic acid (PubChem CID 54271403) has the molecular formula C10H9BrO2S and a molecular weight of 273.15 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-methylsulfanylprop-2-enoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-methylsulfanylprop-2-enoic acid
PubChem CID54271403
Molecular FormulaC10H9BrO2S
Molecular Weight273.15 g/mol
Exact Mass271.95
IUPAC Name3-(4-bromophenyl)-2-methylsulfanylprop-2-enoic acid
SMILESCSC(=Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C10H9BrO2S/c1-14-9(10(12)13)6-7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,13)
InChIKeyRKJRDUKPKDFTJN-UHFFFAOYSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.15
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(4-bromophenyl)-2-methylsulfanylprop-2-enoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-methylsulfanylprop-2-enoic acid (CID 54271403) is 3-(4-bromophenyl)-2-methylsulfanylprop-2-enoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-methylsulfanylprop-2-enoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-methylsulfanylprop-2-enoic acid is CSC(=Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 3-(4-bromophenyl)-2-methylsulfanylprop-2-enoic acid?
The InChIKey is RKJRDUKPKDFTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2S/c1-14-9(10(12)13)6-7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,13).
What are the key properties of 3-(4-bromophenyl)-2-methylsulfanylprop-2-enoic acid?
3-(4-bromophenyl)-2-methylsulfanylprop-2-enoic acid has a molecular weight of 273.15 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-methylsulfanylprop-2-enoic acid is sourced from PubChem (CID 54271403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).