4-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine

C9H13NS — CID 54462445

IUPAC4-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
SMILESCC1=CC=CC2SC(N)CC12
InChIInChI=1S/C9H13NS/c1-6-3-2-4-8-7(6)5-9(10)11-8/h2-4,7-9H,5,10H2,1H3
InChIKeyMTQVJSZMGXCZHN-UHFFFAOYSA-N
MW167.28 g/mol
LogP1.91
Rot. Bonds

About 4-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine

4-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine (PubChem CID 54462445) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 4-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name4-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
PubChem CID54462445
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name4-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
SMILESCC1=CC=CC2SC(N)CC12
InChIInChI=1S/C9H13NS/c1-6-3-2-4-8-7(6)5-9(10)11-8/h2-4,7-9H,5,10H2,1H3
InChIKeyMTQVJSZMGXCZHN-UHFFFAOYSA-N
XLogP1.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 4-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine (CID 54462445) is 4-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 4-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 4-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine is CC1=CC=CC2SC(N)CC12.
What is the InChIKey of 4-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is MTQVJSZMGXCZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-6-3-2-4-8-7(6)5-9(10)11-8/h2-4,7-9H,5,10H2,1H3.
What are the key properties of 4-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
4-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 167.28 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 54462445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).