3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid

C12H14O4S — CID 117033515

IUPAC3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)Sc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O4S/c1-12(2,6-11(13)14)17-8-3-4-9-10(5-8)16-7-15-9/h3-5H,6-7H2,1-2H3,(H,13,14)
InChIKeyTXTPDVPIMMIRFP-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.76
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid

3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid (PubChem CID 117033515) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid
PubChem CID117033515
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)Sc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O4S/c1-12(2,6-11(13)14)17-8-3-4-9-10(5-8)16-7-15-9/h3-5H,6-7H2,1-2H3,(H,13,14)
InChIKeyTXTPDVPIMMIRFP-UHFFFAOYSA-N
XLogP2.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol
CID 117034555
5-(trifluoromethylsulfanyl)-1,3-benzodioxole
CID 117035921
3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
CID 82049199
3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid
CID 82049533
2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid
CID 14514907
3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid
CID 66096422
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid
CID 82236670
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
5-chloro-1,3-benzodioxole;propanoic acid
CID 67761834
3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117352764
(3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid
CID 170871582
3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117394868

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid (CID 117033515) is 3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid is CC(C)(CC(=O)O)Sc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid?
The InChIKey is TXTPDVPIMMIRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-12(2,6-11(13)14)17-8-3-4-9-10(5-8)16-7-15-9/h3-5H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid?
3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid has a molecular weight of 254.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 117033515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).