2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid

C14H13BrO2S2 — CID 60793189

IUPAC2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCc1csc(Br)c1
InChIInChI=1S/C14H13BrO2S2/c15-13-7-11(9-19-13)8-18-12(14(16)17)6-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8H2,(H,16,17)
InChIKeyCYXKSFYNGCFBDC-UHFFFAOYSA-N
MW357.29 g/mol
LogP4.44
Rot. Bonds6

About 2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid

2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid (PubChem CID 60793189) has the molecular formula C14H13BrO2S2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid
PubChem CID60793189
Molecular FormulaC14H13BrO2S2
Molecular Weight357.29 g/mol
Exact Mass355.95
IUPAC Name2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCc1csc(Br)c1
InChIInChI=1S/C14H13BrO2S2/c15-13-7-11(9-19-13)8-18-12(14(16)17)6-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8H2,(H,16,17)
InChIKeyCYXKSFYNGCFBDC-UHFFFAOYSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid
CID 79697830
2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid
CID 43353217
(2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid
CID 107773669
2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid
CID 60883933
2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid
CID 65318446
2-amino-3-(5-bromothiophen-3-yl)propanoic acid
CID 82665215
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 79772471
2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 54918860
2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 62127557

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid (CID 60793189) is 2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)SCc1csc(Br)c1.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid?
The InChIKey is CYXKSFYNGCFBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO2S2/c15-13-7-11(9-19-13)8-18-12(14(16)17)6-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8H2,(H,16,17).
What are the key properties of 2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid?
2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid has a molecular weight of 357.29 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 60793189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).