3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid

C7H11BrO2S — CID 64915517

IUPAC3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid
SMILESC=C(Br)CSCC(C)C(=O)O
InChIInChI=1S/C7H11BrO2S/c1-5(7(9)10)3-11-4-6(2)8/h5H,2-4H2,1H3,(H,9,10)
InChIKeyTVUFAVXVMBVGDL-UHFFFAOYSA-N
MW239.13 g/mol
LogP2.35
Rot. Bonds5

About 3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid

3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid (PubChem CID 64915517) has the molecular formula C7H11BrO2S and a molecular weight of 239.13 g/mol. Its IUPAC name is 3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid
PubChem CID64915517
Molecular FormulaC7H11BrO2S
Molecular Weight239.13 g/mol
Exact Mass237.97
IUPAC Name3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid
SMILESC=C(Br)CSCC(C)C(=O)O
InChIInChI=1S/C7H11BrO2S/c1-5(7(9)10)3-11-4-6(2)8/h5H,2-4H2,1H3,(H,9,10)
InChIKeyTVUFAVXVMBVGDL-UHFFFAOYSA-N
XLogP2.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.13
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
CID 88779681
3-(ethoxymethylsulfanyl)-2-methylpropanoic acid
CID 65364497
(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
(2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid
CID 89028800
2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 64915687
3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64914068
3-(4-methoxy-4-oxobutyl)sulfanyl-2-methylpropanoic acid
CID 64916290
(5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid
CID 10428114
3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914111
2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid
CID 64914908
3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid
CID 64914311
3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid
CID 114524661

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid (CID 64915517) is 3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid is C=C(Br)CSCC(C)C(=O)O.
What is the InChIKey of 3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid?
The InChIKey is TVUFAVXVMBVGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2S/c1-5(7(9)10)3-11-4-6(2)8/h5H,2-4H2,1H3,(H,9,10).
What are the key properties of 3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid?
3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid has a molecular weight of 239.13 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoprop-2-enylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 64915517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).