2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid

C12H14O4S — CID 14514907

IUPAC2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid
SMILESCC(C)(SCC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O4S/c1-12(2,17-6-11(13)14)8-3-4-9-10(5-8)16-7-15-9/h3-5H,6-7H2,1-2H3,(H,13,14)
InChIKeyBRAVQKZAPQPNED-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.47
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid

2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid (PubChem CID 14514907) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid
PubChem CID14514907
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid
SMILESCC(C)(SCC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O4S/c1-12(2,17-6-11(13)14)8-3-4-9-10(5-8)16-7-15-9/h3-5H,6-7H2,1-2H3,(H,13,14)
InChIKeyBRAVQKZAPQPNED-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetamide
CID 14514939
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid
CID 82236670
3-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
CID 82049199
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
3-(1,3-benzodioxol-5-yl)-3-hydroxyhexanoic acid
CID 82049533
(2S)-2-amino-2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93471595
3-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoic acid
CID 117033515
5-chloro-1,3-benzodioxole;propanoic acid
CID 67761834
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid
CID 63688333
2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide
CID 113197703

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid (CID 14514907) is 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid is CC(C)(SCC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid?
The InChIKey is BRAVQKZAPQPNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-12(2,17-6-11(13)14)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 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid?
2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid has a molecular weight of 254.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid is sourced from PubChem (CID 14514907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).