3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol

C13H18BrNO2S — CID 106099982

IUPAC3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol
SMILESOC1(CNC2CCCc3sc(Br)cc32)CCOC1
InChIInChI=1S/C13H18BrNO2S/c14-12-6-9-10(2-1-3-11(9)18-12)15-7-13(16)4-5-17-8-13/h6,10,15-16H,1-5,7-8H2
InChIKeyNALFYACDTAAQFQ-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.63
Rot. Bonds3

About 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol

3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol (PubChem CID 106099982) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol
PubChem CID106099982
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol
SMILESOC1(CNC2CCCc3sc(Br)cc32)CCOC1
InChIInChI=1S/C13H18BrNO2S/c14-12-6-9-10(2-1-3-11(9)18-12)15-7-13(16)4-5-17-8-13/h6,10,15-16H,1-5,7-8H2
InChIKeyNALFYACDTAAQFQ-UHFFFAOYSA-N
XLogP2.63
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol (CID 106099982) is 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol is OC1(CNC2CCCc3sc(Br)cc32)CCOC1.
What is the InChIKey of 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol?
The InChIKey is NALFYACDTAAQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c14-12-6-9-10(2-1-3-11(9)18-12)15-7-13(16)4-5-17-8-13/h6,10,15-16H,1-5,7-8H2.
What are the key properties of 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol?
3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol has a molecular weight of 332.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol is sourced from PubChem (CID 106099982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).