2,3,3a,4,5,6-hexahydro-1-benzothiophen-6-amine

C8H13NS — CID 89073748

IUPAC2,3,3a,4,5,6-hexahydro-1-benzothiophen-6-amine
SMILESNC1C=C2SCCC2CC1
InChIInChI=1S/C8H13NS/c9-7-2-1-6-3-4-10-8(6)5-7/h5-7H,1-4,9H2
InChIKeyOVTLMLXRVDXKEI-UHFFFAOYSA-N
MW155.27 g/mol
LogP1.74
Rot. Bonds

About 2,3,3a,4,5,6-hexahydro-1-benzothiophen-6-amine

2,3,3a,4,5,6-hexahydro-1-benzothiophen-6-amine (PubChem CID 89073748) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2,3,3a,4,5,6-hexahydro-1-benzothiophen-6-amine.

Molecular Properties

Compound Name2,3,3a,4,5,6-hexahydro-1-benzothiophen-6-amine
PubChem CID89073748
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2,3,3a,4,5,6-hexahydro-1-benzothiophen-6-amine
SMILESNC1C=C2SCCC2CC1
InChIInChI=1S/C8H13NS/c9-7-2-1-6-3-4-10-8(6)5-7/h5-7H,1-4,9H2
InChIKeyOVTLMLXRVDXKEI-UHFFFAOYSA-N
XLogP1.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6-hexahydro-1-benzothiophen-6-amine?
The IUPAC name of 2,3,3a,4,5,6-hexahydro-1-benzothiophen-6-amine (CID 89073748) is 2,3,3a,4,5,6-hexahydro-1-benzothiophen-6-amine.
What is the SMILES notation for 2,3,3a,4,5,6-hexahydro-1-benzothiophen-6-amine?
The canonical SMILES for 2,3,3a,4,5,6-hexahydro-1-benzothiophen-6-amine is NC1C=C2SCCC2CC1.
What is the InChIKey of 2,3,3a,4,5,6-hexahydro-1-benzothiophen-6-amine?
The InChIKey is OVTLMLXRVDXKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c9-7-2-1-6-3-4-10-8(6)5-7/h5-7H,1-4,9H2.
What are the key properties of 2,3,3a,4,5,6-hexahydro-1-benzothiophen-6-amine?
2,3,3a,4,5,6-hexahydro-1-benzothiophen-6-amine has a molecular weight of 155.27 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6-hexahydro-1-benzothiophen-6-amine is sourced from PubChem (CID 89073748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).