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

C10H11NO3S — CID 14529286

IUPAC2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
SMILESCSC(C(N)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H11NO3S/c1-15-9(10(11)12)6-2-3-7-8(4-6)14-5-13-7/h2-4,9H,5H2,1H3,(H2,11,12)
InChIKeyJHALOHFGKZMTGZ-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.30
Rot. Bonds3

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

2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide (PubChem CID 14529286) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
PubChem CID14529286
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
SMILESCSC(C(N)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H11NO3S/c1-15-9(10(11)12)6-2-3-7-8(4-6)14-5-13-7/h2-4,9H,5H2,1H3,(H2,11,12)
InChIKeyJHALOHFGKZMTGZ-UHFFFAOYSA-N
XLogP1.30
TPSA61.55 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 ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide
CID 43403044
(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate
CID 6984648
(2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate
CID 7021269
2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde
CID 116939007
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 22326283
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
methyl N'-[1,3-benzodioxol-5-yl(phenyl)methyl]carbamimidothioate
CID 171986260
2-(1,3-benzodioxol-5-yl)-2-hydrazinylacetic acid
CID 82126728
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide (CID 14529286) is 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide is CSC(C(N)=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide?
The InChIKey is JHALOHFGKZMTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-15-9(10(11)12)6-2-3-7-8(4-6)14-5-13-7/h2-4,9H,5H2,1H3,(H2,11,12).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide?
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide has a molecular weight of 225.27 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 14529286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).