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

C9H13NS — CID 166919196

IUPAC3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine
SMILESCC1CSC2C(N)=CC=CC12
InChIInChI=1S/C9H13NS/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-4,6-7,9H,5,10H2,1H3
InChIKeyJKPXAKYUCVHREK-UHFFFAOYSA-N
MW167.28 g/mol
LogP1.77
Rot. Bonds

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

3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine (PubChem CID 166919196) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine.

Molecular Properties

Compound Name3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine
PubChem CID166919196
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine
SMILESCC1CSC2C(N)=CC=CC12
InChIInChI=1S/C9H13NS/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-4,6-7,9H,5,10H2,1H3
InChIKeyJKPXAKYUCVHREK-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine?
The IUPAC name of 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine (CID 166919196) is 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine.
What is the SMILES notation for 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine?
The canonical SMILES for 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine is CC1CSC2C(N)=CC=CC12.
What is the InChIKey of 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine?
The InChIKey is JKPXAKYUCVHREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-4,6-7,9H,5,10H2,1H3.
What are the key properties of 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine?
3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine has a molecular weight of 167.28 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,3a,7a-tetrahydro-1-benzothiophen-7-amine is sourced from PubChem (CID 166919196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).