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

C11H13NO3S — CID 115167361

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
SMILESO=C(CS)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13NO3S/c13-11(6-16)12-4-3-8-1-2-9-10(5-8)15-7-14-9/h1-2,5,16H,3-4,6-7H2,(H,12,13)
InChIKeyJBYCCWKAKFWFCG-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.00
Rot. Bonds4

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide (PubChem CID 115167361) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
PubChem CID115167361
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
SMILESO=C(CS)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13NO3S/c13-11(6-16)12-4-3-8-1-2-9-10(5-8)15-7-14-9/h1-2,5,16H,3-4,6-7H2,(H,12,13)
InChIKeyJBYCCWKAKFWFCG-UHFFFAOYSA-N
XLogP1.00
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
CID 115154322
2-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]acetamide
CID 122136652
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-tert-butylsulfanylacetamide
CID 35371796
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-bromo-1,3-benzodioxol-5-yl)acetamide
CID 10835152
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide
CID 87011212
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
N-[2-(1,3-benzodioxol-5-yl)ethyl]naphthalene-2-carboxamide
CID 18117805
N-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 18117931

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide (CID 115167361) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide is O=C(CS)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide?
The InChIKey is JBYCCWKAKFWFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c13-11(6-16)12-4-3-8-1-2-9-10(5-8)15-7-14-9/h1-2,5,16H,3-4,6-7H2,(H,12,13).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide has a molecular weight of 239.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide is sourced from PubChem (CID 115167361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).