2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetic acid

C18H18O4S — CID 14514946

IUPAC2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCc1cc2c(cc1Cc1ccccc1)OCO2
InChIInChI=1S/C18H18O4S/c19-18(20)11-23-7-6-14-9-16-17(22-12-21-16)10-15(14)8-13-4-2-1-3-5-13/h1-5,9-10H,6-8,11-12H2,(H,19,20)
InChIKeyXEVXPPLDTXQFIS-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.37
Rot. Bonds7

About 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetic acid

2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetic acid (PubChem CID 14514946) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetic acid
PubChem CID14514946
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Name2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCc1cc2c(cc1Cc1ccccc1)OCO2
InChIInChI=1S/C18H18O4S/c19-18(20)11-23-7-6-14-9-16-17(22-12-21-16)10-15(14)8-13-4-2-1-3-5-13/h1-5,9-10H,6-8,11-12H2,(H,19,20)
InChIKeyXEVXPPLDTXQFIS-UHFFFAOYSA-N
XLogP3.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetate
CID 23694544
6-benzyl-1,3-benzodioxol-5-ol
CID 14640212
2-[2-(2-fluorophenyl)ethylsulfanyl]acetic acid
CID 82158540
2-[2-[[2-(2-benzylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242594
2-(2-phenylsulfanylethylsulfanyl)acetic acid
CID 61031331
1,3-benzodioxol-5-yl 2-benzylbenzoate
CID 7913534
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573207
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone
CID 11608549
2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone
CID 159306695
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone
CID 106671247

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetic acid (CID 14514946) is 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetic acid is O=C(O)CSCCc1cc2c(cc1Cc1ccccc1)OCO2.
What is the InChIKey of 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetic acid?
The InChIKey is XEVXPPLDTXQFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c19-18(20)11-23-7-6-14-9-16-17(22-12-21-16)10-15(14)8-13-4-2-1-3-5-13/h1-5,9-10H,6-8,11-12H2,(H,19,20).
What are the key properties of 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetic acid?
2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetic acid has a molecular weight of 330.41 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetic acid is sourced from PubChem (CID 14514946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).