2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid

C15H13BrO4S — CID 46910820

IUPAC2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid
SMILESO=C(O)CSC(CC(=O)c1ccccc1Br)c1ccco1
InChIInChI=1S/C15H13BrO4S/c16-11-5-2-1-4-10(11)12(17)8-14(21-9-15(18)19)13-6-3-7-20-13/h1-7,14H,8-9H2,(H,18,19)
InChIKeyWTMFOKZZNZRTEX-UHFFFAOYSA-N
MW369.24 g/mol
LogP4.17
Rot. Bonds7

About 2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid

2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid (PubChem CID 46910820) has the molecular formula C15H13BrO4S and a molecular weight of 369.24 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid
PubChem CID46910820
Molecular FormulaC15H13BrO4S
Molecular Weight369.24 g/mol
Exact Mass367.97
IUPAC Name2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid
SMILESO=C(O)CSC(CC(=O)c1ccccc1Br)c1ccco1
InChIInChI=1S/C15H13BrO4S/c16-11-5-2-1-4-10(11)12(17)8-14(21-9-15(18)19)13-6-3-7-20-13/h1-7,14H,8-9H2,(H,18,19)
InChIKeyWTMFOKZZNZRTEX-UHFFFAOYSA-N
XLogP4.17
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid
CID 46910822
2-[1-(furan-2-yl)ethylsulfanyl]acetic acid
CID 14625064
2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid
CID 71680534
1-(2-bromophenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412759
(2R)-2-(2-bromophenyl)sulfanyl-2-(furan-2-yl)ethanol
CID 125483370
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one
CID 4077181
3-amino-1-(2-bromophenyl)pentan-1-one
CID 81462482
4-amino-1-(2-bromophenyl)-3-methylbutan-1-one
CID 116916169
1-(2-bromophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone
CID 66138161
1-(2-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
CID 107752836
(3S)-3-(furan-2-yl)-3-hydroxypropanoic acid
CID 69050344

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid?
The IUPAC name of 2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid (CID 46910820) is 2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid is O=C(O)CSC(CC(=O)c1ccccc1Br)c1ccco1.
What is the InChIKey of 2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid?
The InChIKey is WTMFOKZZNZRTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4S/c16-11-5-2-1-4-10(11)12(17)8-14(21-9-15(18)19)13-6-3-7-20-13/h1-7,14H,8-9H2,(H,18,19).
What are the key properties of 2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid?
2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid has a molecular weight of 369.24 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylacetic acid is sourced from PubChem (CID 46910820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).