N-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine

C11H17NS — CID 91535702

IUPACN-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine
SMILESCCNC1CSC2CC=CC=CC12
InChIInChI=1S/C11H17NS/c1-2-12-10-8-13-11-7-5-3-4-6-9(10)11/h3-6,9-12H,2,7-8H2,1H3
InChIKeyZESMHOKNLYQZFG-UHFFFAOYSA-N
MW195.33 g/mol
LogP2.21
Rot. Bonds2

About N-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine

N-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine (PubChem CID 91535702) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is N-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine.

Molecular Properties

Compound NameN-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine
PubChem CID91535702
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC NameN-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine
SMILESCCNC1CSC2CC=CC=CC12
InChIInChI=1S/C11H17NS/c1-2-12-10-8-13-11-7-5-3-4-6-9(10)11/h3-6,9-12H,2,7-8H2,1H3
InChIKeyZESMHOKNLYQZFG-UHFFFAOYSA-N
XLogP2.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine?
The IUPAC name of N-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine (CID 91535702) is N-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine.
What is the SMILES notation for N-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine?
The canonical SMILES for N-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine is CCNC1CSC2CC=CC=CC12.
What is the InChIKey of N-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine?
The InChIKey is ZESMHOKNLYQZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-2-12-10-8-13-11-7-5-3-4-6-9(10)11/h3-6,9-12H,2,7-8H2,1H3.
What are the key properties of N-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine?
N-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine has a molecular weight of 195.33 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,3a,8,8a-tetrahydro-2H-cyclohepta[b]thiophen-3-amine is sourced from PubChem (CID 91535702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).