N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide

C13H17NO3S — CID 115167533

IUPACN-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
SMILESCc1cc2c(cc1CCN(C)C(=O)CS)OCO2
InChIInChI=1S/C13H17NO3S/c1-9-5-11-12(17-8-16-11)6-10(9)3-4-14(2)13(15)7-18/h5-6,18H,3-4,7-8H2,1-2H3
InChIKeyKHHKVTATPVGXFH-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.65
Rot. Bonds4

About N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide

N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide (PubChem CID 115167533) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
PubChem CID115167533
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
SMILESCc1cc2c(cc1CCN(C)C(=O)CS)OCO2
InChIInChI=1S/C13H17NO3S/c1-9-5-11-12(17-8-16-11)6-10(9)3-4-14(2)13(15)7-18/h5-6,18H,3-4,7-8H2,1-2H3
InChIKeyKHHKVTATPVGXFH-UHFFFAOYSA-N
XLogP1.65
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid
CID 115141554
N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide
CID 115167975
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]acetamide
CID 115260297
N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-2-amine
CID 117044240
methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid
CID 115171057
2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 116926956
N,N-dimethyl-3-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine
CID 170865570
N-ethyl-N'-methyl-N'-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]ethane-1,2-diamine
CID 115206131
N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide
CID 115191234
3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine
CID 115215983
methyl N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]carbamate
CID 115190728
3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
CID 115231282

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide?
The IUPAC name of N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide (CID 115167533) is N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide.
What is the SMILES notation for N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide?
The canonical SMILES for N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide is Cc1cc2c(cc1CCN(C)C(=O)CS)OCO2.
What is the InChIKey of N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide?
The InChIKey is KHHKVTATPVGXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-5-11-12(17-8-16-11)6-10(9)3-4-14(2)13(15)7-18/h5-6,18H,3-4,7-8H2,1-2H3.
What are the key properties of N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide?
N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide has a molecular weight of 267.35 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide is sourced from PubChem (CID 115167533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).