2-(chloromethyl)-3-methyl-1-(2-phenylsulfanylethyl)pyrrolidine

C14H20ClNS — CID 102784929

IUPAC2-(chloromethyl)-3-methyl-1-(2-phenylsulfanylethyl)pyrrolidine
SMILESCC1CCN(CCSc2ccccc2)C1CCl
InChIInChI=1S/C14H20ClNS/c1-12-7-8-16(14(12)11-15)9-10-17-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyDTTWENGDODOBOQ-UHFFFAOYSA-N
MW269.84 g/mol
LogP3.73
Rot. Bonds5

About 2-(chloromethyl)-3-methyl-1-(2-phenylsulfanylethyl)pyrrolidine

2-(chloromethyl)-3-methyl-1-(2-phenylsulfanylethyl)pyrrolidine (PubChem CID 102784929) has the molecular formula C14H20ClNS and a molecular weight of 269.84 g/mol. Its IUPAC name is 2-(chloromethyl)-3-methyl-1-(2-phenylsulfanylethyl)pyrrolidine.

Molecular Properties

Compound Name2-(chloromethyl)-3-methyl-1-(2-phenylsulfanylethyl)pyrrolidine
PubChem CID102784929
Molecular FormulaC14H20ClNS
Molecular Weight269.84 g/mol
Exact Mass269.10
IUPAC Name2-(chloromethyl)-3-methyl-1-(2-phenylsulfanylethyl)pyrrolidine
SMILESCC1CCN(CCSc2ccccc2)C1CCl
InChIInChI=1S/C14H20ClNS/c1-12-7-8-16(14(12)11-15)9-10-17-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyDTTWENGDODOBOQ-UHFFFAOYSA-N
XLogP3.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-methyl-1-(2-phenylsulfanylethyl)pyrrolidine?
The IUPAC name of 2-(chloromethyl)-3-methyl-1-(2-phenylsulfanylethyl)pyrrolidine (CID 102784929) is 2-(chloromethyl)-3-methyl-1-(2-phenylsulfanylethyl)pyrrolidine.
What is the SMILES notation for 2-(chloromethyl)-3-methyl-1-(2-phenylsulfanylethyl)pyrrolidine?
The canonical SMILES for 2-(chloromethyl)-3-methyl-1-(2-phenylsulfanylethyl)pyrrolidine is CC1CCN(CCSc2ccccc2)C1CCl.
What is the InChIKey of 2-(chloromethyl)-3-methyl-1-(2-phenylsulfanylethyl)pyrrolidine?
The InChIKey is DTTWENGDODOBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNS/c1-12-7-8-16(14(12)11-15)9-10-17-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3.
What are the key properties of 2-(chloromethyl)-3-methyl-1-(2-phenylsulfanylethyl)pyrrolidine?
2-(chloromethyl)-3-methyl-1-(2-phenylsulfanylethyl)pyrrolidine has a molecular weight of 269.84 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-methyl-1-(2-phenylsulfanylethyl)pyrrolidine is sourced from PubChem (CID 102784929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).