1-(2-phenylsulfanylethyl)pyrrolidine

C12H17NS — CID 558487

IUPAC1-(2-phenylsulfanylethyl)pyrrolidine
SMILESc1ccc(SCCN2CCCC2)cc1
InChIInChI=1S/C12H17NS/c1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13/h1-3,6-7H,4-5,8-11H2
InChIKeyMRRDGEBLFSXZBU-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.87
Rot. Bonds4

About 1-(2-phenylsulfanylethyl)pyrrolidine

1-(2-phenylsulfanylethyl)pyrrolidine (PubChem CID 558487) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 1-(2-phenylsulfanylethyl)pyrrolidine.

Molecular Properties

Compound Name1-(2-phenylsulfanylethyl)pyrrolidine
PubChem CID558487
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name1-(2-phenylsulfanylethyl)pyrrolidine
SMILESc1ccc(SCCN2CCCC2)cc1
InChIInChI=1S/C12H17NS/c1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13/h1-3,6-7H,4-5,8-11H2
InChIKeyMRRDGEBLFSXZBU-UHFFFAOYSA-N
XLogP2.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylsulfanylethyl)pyrrolidine?
The IUPAC name of 1-(2-phenylsulfanylethyl)pyrrolidine (CID 558487) is 1-(2-phenylsulfanylethyl)pyrrolidine.
What is the SMILES notation for 1-(2-phenylsulfanylethyl)pyrrolidine?
The canonical SMILES for 1-(2-phenylsulfanylethyl)pyrrolidine is c1ccc(SCCN2CCCC2)cc1.
What is the InChIKey of 1-(2-phenylsulfanylethyl)pyrrolidine?
The InChIKey is MRRDGEBLFSXZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13/h1-3,6-7H,4-5,8-11H2.
What are the key properties of 1-(2-phenylsulfanylethyl)pyrrolidine?
1-(2-phenylsulfanylethyl)pyrrolidine has a molecular weight of 207.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylsulfanylethyl)pyrrolidine is sourced from PubChem (CID 558487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).