N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine

C13H16BrNO2S — CID 113232378

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine
SMILESBrc1cc2c(cc1CNC1CCSCC1)OCO2
InChIInChI=1S/C13H16BrNO2S/c14-11-6-13-12(16-8-17-13)5-9(11)7-15-10-1-3-18-4-2-10/h5-6,10,15H,1-4,7-8H2
InChIKeyJELFDFIDBNSVLV-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.16
Rot. Bonds3

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine (PubChem CID 113232378) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine
PubChem CID113232378
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine
SMILESBrc1cc2c(cc1CNC1CCSCC1)OCO2
InChIInChI=1S/C13H16BrNO2S/c14-11-6-13-12(16-8-17-13)5-9(11)7-15-10-1-3-18-4-2-10/h5-6,10,15H,1-4,7-8H2
InChIKeyJELFDFIDBNSVLV-UHFFFAOYSA-N
XLogP3.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine (CID 113232378) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine is Brc1cc2c(cc1CNC1CCSCC1)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine?
The InChIKey is JELFDFIDBNSVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c14-11-6-13-12(16-8-17-13)5-9(11)7-15-10-1-3-18-4-2-10/h5-6,10,15H,1-4,7-8H2.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine has a molecular weight of 330.25 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine is sourced from PubChem (CID 113232378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).