N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide

C13H15NO5S2 — CID 9042669

IUPACN-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
SMILESO=C(CS[C@@H]1CCS(=O)(=O)C1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5S2/c15-13(6-20-10-3-4-21(16,17)7-10)14-9-1-2-11-12(5-9)19-8-18-11/h1-2,5,10H,3-4,6-8H2,(H,14,15)/t10-/m1/s1
InChIKeyRHMOELVDDHRAIW-SNVBAGLBSA-N
MW329.40 g/mol
LogP1.27
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide (PubChem CID 9042669) has the molecular formula C13H15NO5S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
PubChem CID9042669
Molecular FormulaC13H15NO5S2
Molecular Weight329.40 g/mol
Exact Mass329.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
SMILESO=C(CS[C@@H]1CCS(=O)(=O)C1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO5S2/c15-13(6-20-10-3-4-21(16,17)7-10)14-9-1-2-11-12(5-9)19-8-18-11/h1-2,5,10H,3-4,6-8H2,(H,14,15)/t10-/m1/s1
InChIKeyRHMOELVDDHRAIW-SNVBAGLBSA-N
XLogP1.27
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9042682
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668403
N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51302967
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide
CID 9044427
4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid
CID 63651416
4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide
CID 9047770
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9043709
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide
CID 110863226
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191472
2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 78208831
N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109663

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide (CID 9042669) is N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide is O=C(CS[C@@H]1CCS(=O)(=O)C1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
The InChIKey is RHMOELVDDHRAIW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15NO5S2/c15-13(6-20-10-3-4-21(16,17)7-10)14-9-1-2-11-12(5-9)19-8-18-11/h1-2,5,10H,3-4,6-8H2,(H,14,15)/t10-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide has a molecular weight of 329.40 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide is sourced from PubChem (CID 9042669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).