N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine

C10H13NO2S — CID 117032861

IUPACN-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine
SMILESCCNCSc1ccc2c(c1)OCO2
InChIInChI=1S/C10H13NO2S/c1-2-11-6-14-8-3-4-9-10(5-8)13-7-12-9/h3-5,11H,2,6-7H2,1H3
InChIKeyUZXMYJDZSJNKBY-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.07
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine

N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine (PubChem CID 117032861) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine
PubChem CID117032861
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC NameN-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine
SMILESCCNCSc1ccc2c(c1)OCO2
InChIInChI=1S/C10H13NO2S/c1-2-11-6-14-8-3-4-9-10(5-8)13-7-12-9/h3-5,11H,2,6-7H2,1H3
InChIKeyUZXMYJDZSJNKBY-UHFFFAOYSA-N
XLogP2.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
5-(4-methylphenyl)sulfanyl-1,3-benzodioxole
CID 18712803
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)methanamine
CID 738604
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethyl-3-methylpentan-2-amine
CID 115480435
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507617
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-N-ethylpyridin-2-amine
CID 115478991
2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol
CID 117034555
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
N-(1,3-benzodioxol-5-ylsulfonylmethyl)ethanamine
CID 117036355
5-(trifluoromethylsulfanyl)-1,3-benzodioxole
CID 117035921
N-tert-butyl-N-ethyl-1,3-benzodioxol-5-amine
CID 59479764

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine (CID 117032861) is N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine is CCNCSc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine?
The InChIKey is UZXMYJDZSJNKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-2-11-6-14-8-3-4-9-10(5-8)13-7-12-9/h3-5,11H,2,6-7H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine?
N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine has a molecular weight of 211.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine is sourced from PubChem (CID 117032861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).