sodium 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetate

C18H17NaO4S — CID 23694544

IUPACsodium 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetate
SMILESO=C([O-])CSCCc1cc2c(cc1Cc1ccccc1)OCO2.[Na+]
InChIInChI=1S/C18H18O4S.Na/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);/q;+1/p-1
InChIKeyCLZCUTWVGPBZSP-UHFFFAOYSA-M
MW352.39 g/mol
LogP-0.96
Rot. Bonds7

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

sodium 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetate (PubChem CID 23694544) has the molecular formula C18H17NaO4S and a molecular weight of 352.39 g/mol. Its IUPAC name is sodium 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetate.

Molecular Properties

Compound Namesodium 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetate
PubChem CID23694544
Molecular FormulaC18H17NaO4S
Molecular Weight352.39 g/mol
Exact Mass352.07
IUPAC Namesodium 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetate
SMILESO=C([O-])CSCCc1cc2c(cc1Cc1ccccc1)OCO2.[Na+]
InChIInChI=1S/C18H18O4S.Na/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);/q;+1/p-1
InChIKeyCLZCUTWVGPBZSP-UHFFFAOYSA-M
XLogP-0.96
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetic acid
CID 14514946
6-benzyl-1,3-benzodioxol-5-ol
CID 14640212
sodium 2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylacetate
CID 155944067
1,3-benzodioxol-5-yl 2-benzylbenzoate
CID 7913534
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone
CID 11608549
2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone
CID 159306695
2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate
CID 7020290
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-phenylethylsulfanyl)ethanone
CID 106671247
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
CID 7784900
N-(1,3-benzodioxol-5-yl)-2-(2-phenoxyethylsulfanyl)acetamide
CID 4794988
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide
CID 108998701

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetate?
The IUPAC name of sodium 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetate (CID 23694544) is sodium 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetate.
What is the SMILES notation for sodium 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetate?
The canonical SMILES for sodium 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetate is O=C([O-])CSCCc1cc2c(cc1Cc1ccccc1)OCO2.[Na+].
What is the InChIKey of sodium 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetate?
The InChIKey is CLZCUTWVGPBZSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18O4S.Na/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);/q;+1/p-1.
What are the key properties of sodium 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetate?
sodium 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetate has a molecular weight of 352.39 g/mol, XLogP of -0.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(6-benzyl-1,3-benzodioxol-5-yl)ethylsulfanyl]acetate is sourced from PubChem (CID 23694544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).