2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine

C14H21NS — CID 117343801

IUPAC2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine
SMILESCSc1cc(C)c(C)c(CC2CCCN2)c1
InChIInChI=1S/C14H21NS/c1-10-7-14(16-3)9-12(11(10)2)8-13-5-4-6-15-13/h7,9,13,15H,4-6,8H2,1-3H3
InChIKeyKPRAPSJOWXTWQD-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.32
Rot. Bonds3

About 2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine

2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine (PubChem CID 117343801) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine
PubChem CID117343801
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine
SMILESCSc1cc(C)c(C)c(CC2CCCN2)c1
InChIInChI=1S/C14H21NS/c1-10-7-14(16-3)9-12(11(10)2)8-13-5-4-6-15-13/h7,9,13,15H,4-6,8H2,1-3H3
InChIKeyKPRAPSJOWXTWQD-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.32
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-[(3,4,5-trimethylphenyl)methyl]pyrrolidine
CID 117292011
2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine
CID 117351620
2-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine
CID 117393114
2-[(2,3-difluoro-4-methylphenyl)methyl]pyrrolidine
CID 117301581
4-fluoro-5-methyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117298865
(2R)-2-[(2-methylphenyl)methyl]pyrrolidine
CID 7047857
3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117323559
2-[(3-methylsulfanylphenyl)methyl]piperidine
CID 117317206
2-ethyl-5-methyl-4-(pyrrolidin-2-ylmethyl)phenol
CID 117313107
3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol
CID 117342837
2-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
CID 117371404

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine?
The IUPAC name of 2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine (CID 117343801) is 2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine?
The canonical SMILES for 2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine is CSc1cc(C)c(C)c(CC2CCCN2)c1.
What is the InChIKey of 2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine?
The InChIKey is KPRAPSJOWXTWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-10-7-14(16-3)9-12(11(10)2)8-13-5-4-6-15-13/h7,9,13,15H,4-6,8H2,1-3H3.
What are the key properties of 2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine?
2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine has a molecular weight of 235.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethyl-5-methylsulfanylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 117343801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).