2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine

C13H18FNS — CID 117351620

IUPAC2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine
SMILESCSc1cc(CC2CCCN2)c(F)cc1C
InChIInChI=1S/C13H18FNS/c1-9-6-12(14)10(8-13(9)16-2)7-11-4-3-5-15-11/h6,8,11,15H,3-5,7H2,1-2H3
InChIKeyVTFQZWGRDMHHEP-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.15
Rot. Bonds3

About 2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine

2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine (PubChem CID 117351620) has the molecular formula C13H18FNS and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine
PubChem CID117351620
Molecular FormulaC13H18FNS
Molecular Weight239.36 g/mol
Exact Mass239.11
IUPAC Name2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine
SMILESCSc1cc(CC2CCCN2)c(F)cc1C
InChIInChI=1S/C13H18FNS/c1-9-6-12(14)10(8-13(9)16-2)7-11-4-3-5-15-11/h6,8,11,15H,3-5,7H2,1-2H3
InChIKeyVTFQZWGRDMHHEP-UHFFFAOYSA-N
XLogP3.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4,5-dimethyl-2-methylsulfanylphenyl)methyl]pyrrolidine
CID 117343802
2-[(5-bromo-2-fluoro-4-methylphenyl)methyl]piperidine
CID 117461292
4-fluoro-5-methyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117298865
2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine
CID 117343801
2-[[2,5-bis(methylsulfanyl)-4-(trifluoromethyl)phenyl]methyl]piperidine
CID 178136976
2-[(6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117319529
2-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 82612103
2-[(2,3-difluoro-4-methylphenyl)methyl]pyrrolidine
CID 117301581
4-fluoro-5-methyl-2-(piperidin-2-ylmethyl)phenol
CID 117320372
2-[(2-fluoro-6-methylsulfanylphenyl)methyl]pyrrolidine
CID 117324200
3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117323559
2-[[2-methoxy-5-methylsulfanyl-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 178136877

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine?
The IUPAC name of 2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine (CID 117351620) is 2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine?
The canonical SMILES for 2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine is CSc1cc(CC2CCCN2)c(F)cc1C.
What is the InChIKey of 2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine?
The InChIKey is VTFQZWGRDMHHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNS/c1-9-6-12(14)10(8-13(9)16-2)7-11-4-3-5-15-11/h6,8,11,15H,3-5,7H2,1-2H3.
What are the key properties of 2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine?
2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine has a molecular weight of 239.36 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 117351620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).