2,3,3a,4-tetrahydro-1-benzothiophene-2,6-diamine

C8H12N2S — CID 69463182

IUPAC2,3,3a,4-tetrahydro-1-benzothiophene-2,6-diamine
SMILESNC1=CCC2CC(N)SC2=C1
InChIInChI=1S/C8H12N2S/c9-6-2-1-5-3-8(10)11-7(5)4-6/h2,4-5,8H,1,3,9-10H2
InChIKeyFOTFESSZWOIEPI-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.15
Rot. Bonds

About 2,3,3a,4-tetrahydro-1-benzothiophene-2,6-diamine

2,3,3a,4-tetrahydro-1-benzothiophene-2,6-diamine (PubChem CID 69463182) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1-benzothiophene-2,6-diamine.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1-benzothiophene-2,6-diamine
PubChem CID69463182
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name2,3,3a,4-tetrahydro-1-benzothiophene-2,6-diamine
SMILESNC1=CCC2CC(N)SC2=C1
InChIInChI=1S/C8H12N2S/c9-6-2-1-5-3-8(10)11-7(5)4-6/h2,4-5,8H,1,3,9-10H2
InChIKeyFOTFESSZWOIEPI-UHFFFAOYSA-N
XLogP1.15
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydro-1-benzothiophene-2,6-diamine?
The IUPAC name of 2,3,3a,4-tetrahydro-1-benzothiophene-2,6-diamine (CID 69463182) is 2,3,3a,4-tetrahydro-1-benzothiophene-2,6-diamine.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1-benzothiophene-2,6-diamine?
The canonical SMILES for 2,3,3a,4-tetrahydro-1-benzothiophene-2,6-diamine is NC1=CCC2CC(N)SC2=C1.
What is the InChIKey of 2,3,3a,4-tetrahydro-1-benzothiophene-2,6-diamine?
The InChIKey is FOTFESSZWOIEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c9-6-2-1-5-3-8(10)11-7(5)4-6/h2,4-5,8H,1,3,9-10H2.
What are the key properties of 2,3,3a,4-tetrahydro-1-benzothiophene-2,6-diamine?
2,3,3a,4-tetrahydro-1-benzothiophene-2,6-diamine has a molecular weight of 168.26 g/mol, XLogP of 1.15, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1-benzothiophene-2,6-diamine is sourced from PubChem (CID 69463182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).