N-ethyl-6,6a-dihydro-3aH-cyclopenta[b]thiophen-3-imine

C9H13NS — CID 91182831

IUPACN-ethyl-6,6a-dihydro-3aH-cyclopenta[b]thiophen-3-imine
SMILESCC/N=C1\CSC2CC=CC12
InChIInChI=1S/C9H13NS/c1-2-10-8-6-11-9-5-3-4-7(8)9/h3-4,7,9H,2,5-6H2,1H3/b10-8+
InChIKeyKHHYXEFWIKZYQN-CSKARUKUSA-N
MW167.28 g/mol
LogP2.14
Rot. Bonds1

About N-ethyl-6,6a-dihydro-3aH-cyclopenta[b]thiophen-3-imine

N-ethyl-6,6a-dihydro-3aH-cyclopenta[b]thiophen-3-imine (PubChem CID 91182831) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is N-ethyl-6,6a-dihydro-3aH-cyclopenta[b]thiophen-3-imine.

Molecular Properties

Compound NameN-ethyl-6,6a-dihydro-3aH-cyclopenta[b]thiophen-3-imine
PubChem CID91182831
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC NameN-ethyl-6,6a-dihydro-3aH-cyclopenta[b]thiophen-3-imine
SMILESCC/N=C1\CSC2CC=CC12
InChIInChI=1S/C9H13NS/c1-2-10-8-6-11-9-5-3-4-7(8)9/h3-4,7,9H,2,5-6H2,1H3/b10-8+
InChIKeyKHHYXEFWIKZYQN-CSKARUKUSA-N
XLogP2.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-6-(2-methyl-4-methylsulfanylbutyl)-2,3-dihydropyridine
CID 91098994
5-methylsulfanyl-3,3a,4,5-tetrahydro-2H-indole
CID 123767400
(10E)-5-methyl-3,5,6,7-tetrahydro-2H-cycloocta[b][1,4]thiazine
CID 123951837
N-methyl-1-(2-methyl-2,3-dihydrothiophen-3-yl)propan-1-imine
CID 163695829
(1S,6R)-8-ethylsulfanyl-7-azabicyclo[4.2.0]octa-3,7-diene
CID 21763210

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,6a-dihydro-3aH-cyclopenta[b]thiophen-3-imine?
The IUPAC name of N-ethyl-6,6a-dihydro-3aH-cyclopenta[b]thiophen-3-imine (CID 91182831) is N-ethyl-6,6a-dihydro-3aH-cyclopenta[b]thiophen-3-imine.
What is the SMILES notation for N-ethyl-6,6a-dihydro-3aH-cyclopenta[b]thiophen-3-imine?
The canonical SMILES for N-ethyl-6,6a-dihydro-3aH-cyclopenta[b]thiophen-3-imine is CC/N=C1\CSC2CC=CC12.
What is the InChIKey of N-ethyl-6,6a-dihydro-3aH-cyclopenta[b]thiophen-3-imine?
The InChIKey is KHHYXEFWIKZYQN-CSKARUKUSA-N. The full InChI is InChI=1S/C9H13NS/c1-2-10-8-6-11-9-5-3-4-7(8)9/h3-4,7,9H,2,5-6H2,1H3/b10-8+.
What are the key properties of N-ethyl-6,6a-dihydro-3aH-cyclopenta[b]thiophen-3-imine?
N-ethyl-6,6a-dihydro-3aH-cyclopenta[b]thiophen-3-imine has a molecular weight of 167.28 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,6a-dihydro-3aH-cyclopenta[b]thiophen-3-imine is sourced from PubChem (CID 91182831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).