2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanimine

C12H15ClN2S — CID 66153926

IUPAC2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanimine
SMILES[H]/N=C(/CSc1ccccc1Cl)N1CCCC1
InChIInChI=1S/C12H15ClN2S/c13-10-5-1-2-6-11(10)16-9-12(14)15-7-3-4-8-15/h1-2,5-6,14H,3-4,7-9H2/b14-12-
InChIKeyYDWQNTXXJBZXGP-OWBHPGMISA-N
MW254.79 g/mol
LogP3.51
Rot. Bonds3

About 2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanimine

2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanimine (PubChem CID 66153926) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanimine.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanimine
PubChem CID66153926
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanimine
SMILES[H]/N=C(/CSc1ccccc1Cl)N1CCCC1
InChIInChI=1S/C12H15ClN2S/c13-10-5-1-2-6-11(10)16-9-12(14)15-7-3-4-8-15/h1-2,5-6,14H,3-4,7-9H2/b14-12-
InChIKeyYDWQNTXXJBZXGP-OWBHPGMISA-N
XLogP3.51
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanimine?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanimine (CID 66153926) is 2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanimine.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanimine?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanimine is [H]/N=C(/CSc1ccccc1Cl)N1CCCC1.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanimine?
The InChIKey is YDWQNTXXJBZXGP-OWBHPGMISA-N. The full InChI is InChI=1S/C12H15ClN2S/c13-10-5-1-2-6-11(10)16-9-12(14)15-7-3-4-8-15/h1-2,5-6,14H,3-4,7-9H2/b14-12-.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanimine?
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanimine has a molecular weight of 254.79 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanimine is sourced from PubChem (CID 66153926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).