7-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophen-6-amine

C9H15NS — CID 89153960

IUPAC7-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophen-6-amine
SMILESCC1C(N)CC=C2CCSC21
InChIInChI=1S/C9H15NS/c1-6-8(10)3-2-7-4-5-11-9(6)7/h2,6,8-9H,3-5,10H2,1H3
InChIKeyXRLDECFJKHMVAL-UHFFFAOYSA-N
MW169.29 g/mol
LogP1.79
Rot. Bonds

About 7-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophen-6-amine

7-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophen-6-amine (PubChem CID 89153960) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 7-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophen-6-amine.

Molecular Properties

Compound Name7-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophen-6-amine
PubChem CID89153960
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name7-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophen-6-amine
SMILESCC1C(N)CC=C2CCSC21
InChIInChI=1S/C9H15NS/c1-6-8(10)3-2-7-4-5-11-9(6)7/h2,6,8-9H,3-5,10H2,1H3
InChIKeyXRLDECFJKHMVAL-UHFFFAOYSA-N
XLogP1.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophen-6-amine?
The IUPAC name of 7-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophen-6-amine (CID 89153960) is 7-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophen-6-amine.
What is the SMILES notation for 7-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophen-6-amine?
The canonical SMILES for 7-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophen-6-amine is CC1C(N)CC=C2CCSC21.
What is the InChIKey of 7-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophen-6-amine?
The InChIKey is XRLDECFJKHMVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-6-8(10)3-2-7-4-5-11-9(6)7/h2,6,8-9H,3-5,10H2,1H3.
What are the key properties of 7-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophen-6-amine?
7-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophen-6-amine has a molecular weight of 169.29 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,3,5,6,7,7a-hexahydro-1-benzothiophen-6-amine is sourced from PubChem (CID 89153960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).