1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine

C11H15NO2S — CID 66218496

IUPAC1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine
SMILESCC(N)CSCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H15NO2S/c1-8(12)5-15-6-9-2-3-10-11(4-9)14-7-13-10/h2-4,8H,5-7,12H2,1H3
InChIKeyTXPYEZJBBYWSTD-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.00
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine

1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine (PubChem CID 66218496) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine
PubChem CID66218496
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine
SMILESCC(N)CSCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H15NO2S/c1-8(12)5-15-6-9-2-3-10-11(4-9)14-7-13-10/h2-4,8H,5-7,12H2,1H3
InChIKeyTXPYEZJBBYWSTD-UHFFFAOYSA-N
XLogP2.00
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine
CID 82127786
(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid
CID 107774453
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine
CID 69401308
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine
CID 83960574
(2R)-2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol
CID 28804627
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine (CID 66218496) is 1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine is CC(N)CSCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine?
The InChIKey is TXPYEZJBBYWSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8(12)5-15-6-9-2-3-10-11(4-9)14-7-13-10/h2-4,8H,5-7,12H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine?
1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine has a molecular weight of 225.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine is sourced from PubChem (CID 66218496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).