3-(2-methoxy-4-methylsulfanylphenyl)pyrrolidine

C12H17NOS — CID 117320772

IUPAC3-(2-methoxy-4-methylsulfanylphenyl)pyrrolidine
SMILESCOc1cc(SC)ccc1C1CCNC1
InChIInChI=1S/C12H17NOS/c1-14-12-7-10(15-2)3-4-11(12)9-5-6-13-8-9/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyDIBRJOIYIMCNPN-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.49
Rot. Bonds3

About 3-(2-methoxy-4-methylsulfanylphenyl)pyrrolidine

3-(2-methoxy-4-methylsulfanylphenyl)pyrrolidine (PubChem CID 117320772) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-(2-methoxy-4-methylsulfanylphenyl)pyrrolidine.

Molecular Properties

Compound Name3-(2-methoxy-4-methylsulfanylphenyl)pyrrolidine
PubChem CID117320772
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-(2-methoxy-4-methylsulfanylphenyl)pyrrolidine
SMILESCOc1cc(SC)ccc1C1CCNC1
InChIInChI=1S/C12H17NOS/c1-14-12-7-10(15-2)3-4-11(12)9-5-6-13-8-9/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyDIBRJOIYIMCNPN-UHFFFAOYSA-N
XLogP2.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dimethoxyphenyl)pyrrolidine;hydrochloride
CID 169498250
4-methylsulfanyl-2-[(3R)-pyrrolidin-3-yl]phenol
CID 131169760
3-(2,4-dimethoxy-3-methylsulfanylphenyl)pyrrolidine
CID 117386712
3-(4-bromo-2,5-dimethoxyphenyl)pyrrolidine
CID 82134857
3-(2-methyl-4-methylsulfanylphenyl)piperidine
CID 117317191
3-(5-fluoro-2-methoxy-4-methylphenyl)pyrrolidine
CID 84676979
3-(3,4-dimethoxy-2-methylphenyl)pyrrolidine
CID 84686824
3-(2-bromo-3-methoxyphenyl)pyrrolidine
CID 83730898
3-(5-fluoro-4-methoxy-2-methylphenyl)pyrrolidine
CID 84780694
3-(2-ethoxy-4-methoxyphenyl)pyrrolidine
CID 117316343
3-(4-fluoro-2,6-dimethoxyphenyl)pyrrolidine
CID 117323606
3-[5-(2-fluoropropan-2-yl)-2,4-dimethoxyphenyl]pyrrolidine
CID 117421917

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-methylsulfanylphenyl)pyrrolidine?
The IUPAC name of 3-(2-methoxy-4-methylsulfanylphenyl)pyrrolidine (CID 117320772) is 3-(2-methoxy-4-methylsulfanylphenyl)pyrrolidine.
What is the SMILES notation for 3-(2-methoxy-4-methylsulfanylphenyl)pyrrolidine?
The canonical SMILES for 3-(2-methoxy-4-methylsulfanylphenyl)pyrrolidine is COc1cc(SC)ccc1C1CCNC1.
What is the InChIKey of 3-(2-methoxy-4-methylsulfanylphenyl)pyrrolidine?
The InChIKey is DIBRJOIYIMCNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-14-12-7-10(15-2)3-4-11(12)9-5-6-13-8-9/h3-4,7,9,13H,5-6,8H2,1-2H3.
What are the key properties of 3-(2-methoxy-4-methylsulfanylphenyl)pyrrolidine?
3-(2-methoxy-4-methylsulfanylphenyl)pyrrolidine has a molecular weight of 223.34 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-methylsulfanylphenyl)pyrrolidine is sourced from PubChem (CID 117320772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).