1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine

C17H19NS — CID 827143

IUPAC1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine
SMILESc1ccc(Sc2ccccc2CN2CCCC2)cc1
InChIInChI=1S/C17H19NS/c1-2-9-16(10-3-1)19-17-11-5-4-8-15(17)14-18-12-6-7-13-18/h1-5,8-11H,6-7,12-14H2
InChIKeyYPHHLMXERAEIAI-UHFFFAOYSA-N
MW269.41 g/mol
LogP4.43
Rot. Bonds4

About 1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine

1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine (PubChem CID 827143) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine
PubChem CID827143
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC Name1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine
SMILESc1ccc(Sc2ccccc2CN2CCCC2)cc1
InChIInChI=1S/C17H19NS/c1-2-9-16(10-3-1)19-17-11-5-4-8-15(17)14-18-12-6-7-13-18/h1-5,8-11H,6-7,12-14H2
InChIKeyYPHHLMXERAEIAI-UHFFFAOYSA-N
XLogP4.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine?
The IUPAC name of 1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine (CID 827143) is 1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine?
The canonical SMILES for 1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine is c1ccc(Sc2ccccc2CN2CCCC2)cc1.
What is the InChIKey of 1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine?
The InChIKey is YPHHLMXERAEIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS/c1-2-9-16(10-3-1)19-17-11-5-4-8-15(17)14-18-12-6-7-13-18/h1-5,8-11H,6-7,12-14H2.
What are the key properties of 1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine?
1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine has a molecular weight of 269.41 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 827143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).