1-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]pyrrolidine

C22H29NO2S — CID 139938228

IUPAC1-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]pyrrolidine
SMILESCOCC(C)Sc1ccc(Oc2c(C)cc(N3CCCC3)cc2C)cc1
InChIInChI=1S/C22H29NO2S/c1-16-13-19(23-11-5-6-12-23)14-17(2)22(16)25-20-7-9-21(10-8-20)26-18(3)15-24-4/h7-10,13-14,18H,5-6,11-12,15H2,1-4H3
InChIKeyTUSSWKRGRKMELX-UHFFFAOYSA-N
MW371.55 g/mol
LogP5.82
Rot. Bonds7

About 1-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]pyrrolidine

1-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]pyrrolidine (PubChem CID 139938228) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]pyrrolidine
PubChem CID139938228
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name1-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]pyrrolidine
SMILESCOCC(C)Sc1ccc(Oc2c(C)cc(N3CCCC3)cc2C)cc1
InChIInChI=1S/C22H29NO2S/c1-16-13-19(23-11-5-6-12-23)14-17(2)22(16)25-20-7-9-21(10-8-20)26-18(3)15-24-4/h7-10,13-14,18H,5-6,11-12,15H2,1-4H3
InChIKeyTUSSWKRGRKMELX-UHFFFAOYSA-N
XLogP5.82
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]pyrrolidine?
The IUPAC name of 1-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]pyrrolidine (CID 139938228) is 1-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]pyrrolidine.
What is the SMILES notation for 1-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]pyrrolidine?
The canonical SMILES for 1-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]pyrrolidine is COCC(C)Sc1ccc(Oc2c(C)cc(N3CCCC3)cc2C)cc1.
What is the InChIKey of 1-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]pyrrolidine?
The InChIKey is TUSSWKRGRKMELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-16-13-19(23-11-5-6-12-23)14-17(2)22(16)25-20-7-9-21(10-8-20)26-18(3)15-24-4/h7-10,13-14,18H,5-6,11-12,15H2,1-4H3.
What are the key properties of 1-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]pyrrolidine?
1-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]pyrrolidine has a molecular weight of 371.55 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-methoxypropan-2-ylsulfanyl)phenoxy]-3,5-dimethylphenyl]pyrrolidine is sourced from PubChem (CID 139938228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).