N-ethyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine

C10H15NS — CID 91360374

IUPACN-ethyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
SMILESCCNC1CC2C=CC=CC2S1
InChIInChI=1S/C10H15NS/c1-2-11-10-7-8-5-3-4-6-9(8)12-10/h3-6,8-11H,2,7H2,1H3
InChIKeyOOFGKYCVGAIPPM-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.17
Rot. Bonds2

About N-ethyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine

N-ethyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine (PubChem CID 91360374) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is N-ethyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound NameN-ethyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
PubChem CID91360374
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC NameN-ethyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
SMILESCCNC1CC2C=CC=CC2S1
InChIInChI=1S/C10H15NS/c1-2-11-10-7-8-5-3-4-6-9(8)12-10/h3-6,8-11H,2,7H2,1H3
InChIKeyOOFGKYCVGAIPPM-UHFFFAOYSA-N
XLogP2.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of N-ethyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine (CID 91360374) is N-ethyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for N-ethyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for N-ethyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine is CCNC1CC2C=CC=CC2S1.
What is the InChIKey of N-ethyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is OOFGKYCVGAIPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-2-11-10-7-8-5-3-4-6-9(8)12-10/h3-6,8-11H,2,7H2,1H3.
What are the key properties of N-ethyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
N-ethyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 181.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 91360374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).