N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide

C10H11NO3S — CID 8700974

IUPACN-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C10H11NO3S/c1-15-5-10(12)11-7-2-3-8-9(4-7)14-6-13-8/h2-4H,5-6H2,1H3,(H,11,12)
InChIKeyKWQGQDAGMDKGIK-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.72
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide (PubChem CID 8700974) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
PubChem CID8700974
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C10H11NO3S/c1-15-5-10(12)11-7-2-3-8-9(4-7)14-6-13-8/h2-4H,5-6H2,1H3,(H,11,12)
InChIKeyKWQGQDAGMDKGIK-UHFFFAOYSA-N
XLogP1.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064800
methyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpropanoate
CID 8785432
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium
CID 2379667
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 28771218
(2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide
CID 139602945
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060708
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetamide
CID 2560584
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
2-[acetyl(methyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 39087396

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide (CID 8700974) is N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide is CSCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide?
The InChIKey is KWQGQDAGMDKGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-15-5-10(12)11-7-2-3-8-9(4-7)14-6-13-8/h2-4H,5-6H2,1H3,(H,11,12).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide has a molecular weight of 225.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 8700974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).