6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol

C14H19NO3S — CID 115625940

IUPAC6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CNCC1CCSCC1)OCO2
InChIInChI=1S/C14H19NO3S/c16-12-6-14-13(17-9-18-14)5-11(12)8-15-7-10-1-3-19-4-2-10/h5-6,10,15-16H,1-4,7-9H2
InChIKeyGWOYOTNOXFYECZ-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.35
Rot. Bonds4

About 6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol

6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol (PubChem CID 115625940) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol
PubChem CID115625940
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CNCC1CCSCC1)OCO2
InChIInChI=1S/C14H19NO3S/c16-12-6-14-13(17-9-18-14)5-11(12)8-15-7-10-1-3-19-4-2-10/h5-6,10,15-16H,1-4,7-9H2
InChIKeyGWOYOTNOXFYECZ-UHFFFAOYSA-N
XLogP2.35
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol 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

N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131270
6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 63933730
6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol
CID 115866504
4-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106125210
4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol
CID 107295244
N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131932
6-[(dimethylamino)methyl]-1,3-benzodioxol-5-ol
CID 12032543
6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103543422
ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate
CID 55012550
6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
CID 62692219
6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
CID 55012501
6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
CID 78916444

Frequently Asked Questions

What is the IUPAC name of 6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol (CID 115625940) is 6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol is Oc1cc2c(cc1CNCC1CCSCC1)OCO2.
What is the InChIKey of 6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is GWOYOTNOXFYECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-12-6-14-13(17-9-18-14)5-11(12)8-15-7-10-1-3-19-4-2-10/h5-6,10,15-16H,1-4,7-9H2.
What are the key properties of 6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol?
6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 281.38 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 115625940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).