3a,4,5,6,7,7a-hexahydro-1-benzothiophen-4-amine

C8H13NS — CID 134515568

IUPAC3a,4,5,6,7,7a-hexahydro-1-benzothiophen-4-amine
SMILESNC1CCCC2SC=CC12
InChIInChI=1S/C8H13NS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-8H,1-3,9H2
InChIKeyOKIWMFYQGPQGEL-UHFFFAOYSA-N
MW155.27 g/mol
LogP1.74
Rot. Bonds

About 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-4-amine

3a,4,5,6,7,7a-hexahydro-1-benzothiophen-4-amine (PubChem CID 134515568) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydro-1-benzothiophen-4-amine
PubChem CID134515568
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name3a,4,5,6,7,7a-hexahydro-1-benzothiophen-4-amine
SMILESNC1CCCC2SC=CC12
InChIInChI=1S/C8H13NS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-8H,1-3,9H2
InChIKeyOKIWMFYQGPQGEL-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 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-4-amine?
The IUPAC name of 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-4-amine (CID 134515568) is 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-4-amine?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-4-amine is NC1CCCC2SC=CC12.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-4-amine?
The InChIKey is OKIWMFYQGPQGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-8H,1-3,9H2.
What are the key properties of 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-4-amine?
3a,4,5,6,7,7a-hexahydro-1-benzothiophen-4-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 3a,4,5,6,7,7a-hexahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 134515568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).