2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid

C11H12O4S — CID 82236670

IUPAC2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid
SMILESCSC(C)(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O4S/c1-11(16-2,10(12)13)7-3-4-8-9(5-7)15-6-14-8/h3-5H,6H2,1-2H3,(H,12,13)
InChIKeyOZEXYTVZXXYMRN-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.08
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid

2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid (PubChem CID 82236670) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid
PubChem CID82236670
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid
SMILESCSC(C)(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12O4S/c1-11(16-2,10(12)13)7-3-4-8-9(5-7)15-6-14-8/h3-5H,6H2,1-2H3,(H,12,13)
InChIKeyOZEXYTVZXXYMRN-UHFFFAOYSA-N
XLogP2.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid
CID 14514907
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid
CID 63688333
2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid
CID 43754410
2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetamide
CID 14514939
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
(2S)-2-amino-2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93471595
3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
CID 82049199
2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid
CID 121278678
5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole
CID 154618355
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid (CID 82236670) is 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid is CSC(C)(C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid?
The InChIKey is OZEXYTVZXXYMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-11(16-2,10(12)13)7-3-4-8-9(5-7)15-6-14-8/h3-5H,6H2,1-2H3,(H,12,13).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid?
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid has a molecular weight of 240.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid is sourced from PubChem (CID 82236670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).