4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine

C9H13NS — CID 25247411

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine
SMILESNCc1cc2c(s1)CCCC2
InChIInChI=1S/C9H13NS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h5H,1-4,6,10H2
InChIKeyZPGXZQGGSZNSOI-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.09
Rot. Bonds1

About 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine

4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine (PubChem CID 25247411) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine
PubChem CID25247411
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine
SMILESNCc1cc2c(s1)CCCC2
InChIInChI=1S/C9H13NS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h5H,1-4,6,10H2
InChIKeyZPGXZQGGSZNSOI-UHFFFAOYSA-N
XLogP2.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine (CID 25247411) is 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine is NCc1cc2c(s1)CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine?
The InChIKey is ZPGXZQGGSZNSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h5H,1-4,6,10H2.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine?
4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine has a molecular weight of 167.28 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine is sourced from PubChem (CID 25247411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).