3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine

C13H19NS — CID 62370924

IUPAC3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine
SMILESCc1ccc(C)c(SCC2CCNC2)c1
InChIInChI=1S/C13H19NS/c1-10-3-4-11(2)13(7-10)15-9-12-5-6-14-8-12/h3-4,7,12,14H,5-6,8-9H2,1-2H3
InChIKeyPLFQYFVXJGRCPB-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.01
Rot. Bonds3

About 3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine

3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine (PubChem CID 62370924) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine
PubChem CID62370924
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine
SMILESCc1ccc(C)c(SCC2CCNC2)c1
InChIInChI=1S/C13H19NS/c1-10-3-4-11(2)13(7-10)15-9-12-5-6-14-8-12/h3-4,7,12,14H,5-6,8-9H2,1-2H3
InChIKeyPLFQYFVXJGRCPB-UHFFFAOYSA-N
XLogP3.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,5-difluorophenyl)sulfanylmethyl]pyrrolidine
CID 62372661
3-[(2-chlorophenyl)sulfanylmethyl]pyrrolidine
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CID 117033074
3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride
CID 72716539
4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline
CID 79533924
3-[2-(4-methylphenyl)propyl]pyrrolidine
CID 83908593
4-methyl-2-(piperidin-3-ylmethylsulfanyl)pyridine
CID 71639030
N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine
CID 115210856
4-methyl-2-(pyrrolidin-3-ylmethylsulfanyl)pyrimidine
CID 62371819
3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine
CID 84804659
2,5-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623443
3-[[5-(1-fluoroethyl)-2-methylphenyl]methyl]pyrrolidine
CID 84788099

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine?
The IUPAC name of 3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine (CID 62370924) is 3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine?
The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine is Cc1ccc(C)c(SCC2CCNC2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine?
The InChIKey is PLFQYFVXJGRCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-10-3-4-11(2)13(7-10)15-9-12-5-6-14-8-12/h3-4,7,12,14H,5-6,8-9H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine?
3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine has a molecular weight of 221.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine is sourced from PubChem (CID 62370924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).