4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine

C9H13NS — CID 5307012

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine
SMILESNCc1csc2c1CCCC2
InChIInChI=1S/C9H13NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h6H,1-5,10H2
InChIKeyBDGQTXKDNSURFT-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.09
Rot. Bonds1

About 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine

4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine (PubChem CID 5307012) 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-3-ylmethanamine.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine
PubChem CID5307012
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine
SMILESNCc1csc2c1CCCC2
InChIInChI=1S/C9H13NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h6H,1-5,10H2
InChIKeyBDGQTXKDNSURFT-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-3-ylmethanamine?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine (CID 5307012) is 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine is NCc1csc2c1CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine?
The InChIKey is BDGQTXKDNSURFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h6H,1-5,10H2.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine?
4,5,6,7-tetrahydro-1-benzothiophen-3-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-3-ylmethanamine is sourced from PubChem (CID 5307012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).