2,3,3a,4-tetrahydro-1-benzothiophen-5-amine

C8H11NS — CID 177018541

IUPAC2,3,3a,4-tetrahydro-1-benzothiophen-5-amine
SMILESNC1=CC=C2SCCC2C1
InChIInChI=1S/C8H11NS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,6H,3-5,9H2
InChIKeyBMALINKWTZCZEC-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.87
Rot. Bonds

About 2,3,3a,4-tetrahydro-1-benzothiophen-5-amine

2,3,3a,4-tetrahydro-1-benzothiophen-5-amine (PubChem CID 177018541) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1-benzothiophen-5-amine.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1-benzothiophen-5-amine
PubChem CID177018541
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name2,3,3a,4-tetrahydro-1-benzothiophen-5-amine
SMILESNC1=CC=C2SCCC2C1
InChIInChI=1S/C8H11NS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,6H,3-5,9H2
InChIKeyBMALINKWTZCZEC-UHFFFAOYSA-N
XLogP1.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydro-1-benzothiophen-5-amine?
The IUPAC name of 2,3,3a,4-tetrahydro-1-benzothiophen-5-amine (CID 177018541) is 2,3,3a,4-tetrahydro-1-benzothiophen-5-amine.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1-benzothiophen-5-amine?
The canonical SMILES for 2,3,3a,4-tetrahydro-1-benzothiophen-5-amine is NC1=CC=C2SCCC2C1.
What is the InChIKey of 2,3,3a,4-tetrahydro-1-benzothiophen-5-amine?
The InChIKey is BMALINKWTZCZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,6H,3-5,9H2.
What are the key properties of 2,3,3a,4-tetrahydro-1-benzothiophen-5-amine?
2,3,3a,4-tetrahydro-1-benzothiophen-5-amine has a molecular weight of 153.25 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1-benzothiophen-5-amine is sourced from PubChem (CID 177018541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).