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

C12H15NO3S — CID 14514939

IUPAC2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetamide
SMILESCC(C)(SCC(N)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO3S/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,(H2,13,14)
InChIKeySOSZNPSHIPWXTA-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.87
Rot. Bonds4

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

2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetamide (PubChem CID 14514939) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetamide
PubChem CID14514939
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetamide
SMILESCC(C)(SCC(N)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO3S/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,(H2,13,14)
InChIKeySOSZNPSHIPWXTA-UHFFFAOYSA-N
XLogP1.87
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid
CID 14514907
2-(1,3-benzodioxol-5-yl)-2-(ethylamino)propanamide
CID 60786055
(2S)-2-amino-2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93471595
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid
CID 82236670
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
(2R)-2-amino-2-(1,3-benzodioxol-5-yl)propanenitrile
CID 30116351
2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine
CID 82283449
2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide
CID 60997169
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
2-(1,3-benzodioxol-5-yl)-2-methyl-N-propylpropanamide
CID 113197678

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetamide (CID 14514939) is 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetamide is CC(C)(SCC(N)=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetamide?
The InChIKey is SOSZNPSHIPWXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/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,(H2,13,14).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetamide?
2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetamide has a molecular weight of 253.32 g/mol, XLogP of 1.87, 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]acetamide is sourced from PubChem (CID 14514939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).