2-[(4-chlorophenyl)methylsulfanyl]-1-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium

C15H18ClN2S+ — CID 878707

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium
SMILESCCn1c(SCc2ccc(Cl)cc2)c[n+]2c1CCC2
InChIInChI=1S/C15H18ClN2S/c1-2-18-14-4-3-9-17(14)10-15(18)19-11-12-5-7-13(16)8-6-12/h5-8,10H,2-4,9,11H2,1H3/q+1
InChIKeyJLWQFWFORDTJQT-UHFFFAOYSA-N
MW293.84 g/mol
LogP3.69
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-1-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium

2-[(4-chlorophenyl)methylsulfanyl]-1-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium (PubChem CID 878707) has the molecular formula C15H18ClN2S+ and a molecular weight of 293.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium
PubChem CID878707
Molecular FormulaC15H18ClN2S+
Molecular Weight293.84 g/mol
Exact Mass293.09
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium
SMILESCCn1c(SCc2ccc(Cl)cc2)c[n+]2c1CCC2
InChIInChI=1S/C15H18ClN2S/c1-2-18-14-4-3-9-17(14)10-15(18)19-11-12-5-7-13(16)8-6-12/h5-8,10H,2-4,9,11H2,1H3/q+1
InChIKeyJLWQFWFORDTJQT-UHFFFAOYSA-N
XLogP3.69
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium (CID 878707) is 2-[(4-chlorophenyl)methylsulfanyl]-1-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium is CCn1c(SCc2ccc(Cl)cc2)c[n+]2c1CCC2.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium?
The InChIKey is JLWQFWFORDTJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN2S/c1-2-18-14-4-3-9-17(14)10-15(18)19-11-12-5-7-13(16)8-6-12/h5-8,10H,2-4,9,11H2,1H3/q+1.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium?
2-[(4-chlorophenyl)methylsulfanyl]-1-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium has a molecular weight of 293.84 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-1-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium is sourced from PubChem (CID 878707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).