1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-(3-methylphenyl)pyrrolidine

C21H25NO2S — CID 178137340

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-(3-methylphenyl)pyrrolidine
SMILESCc1cccc(C2CCN(CCSc3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C21H25NO2S/c1-16-3-2-4-17(13-16)18-7-8-22(15-18)9-12-25-19-5-6-20-21(14-19)24-11-10-23-20/h2-6,13-14,18H,7-12,15H2,1H3
InChIKeyRMJQDAQVFYKUFP-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.35
Rot. Bonds5

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-(3-methylphenyl)pyrrolidine

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-(3-methylphenyl)pyrrolidine (PubChem CID 178137340) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-(3-methylphenyl)pyrrolidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-(3-methylphenyl)pyrrolidine
PubChem CID178137340
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-(3-methylphenyl)pyrrolidine
SMILESCc1cccc(C2CCN(CCSc3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C21H25NO2S/c1-16-3-2-4-17(13-16)18-7-8-22(15-18)9-12-25-19-5-6-20-21(14-19)24-11-10-23-20/h2-6,13-14,18H,7-12,15H2,1H3
InChIKeyRMJQDAQVFYKUFP-UHFFFAOYSA-N
XLogP4.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 178137455
1-(2-methoxyethyl)-4-(3-methylphenyl)piperidine
CID 163612835
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
2-methyl-1-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-2-amine;hydrochloride
CID 120851281
1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine
CID 178137252
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]pyridin-2-amine
CID 139834918
4-(3-methylphenyl)-1-[(4-methylphenyl)methyl]piperidine
CID 143844353
(NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine
CID 7367290
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(3-methylphenyl)ethanamine
CID 115478390
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea
CID 125155199
N-methyl-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-3-amine
CID 113282005
3-(4-chlorophenyl)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine
CID 155273075

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-(3-methylphenyl)pyrrolidine?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-(3-methylphenyl)pyrrolidine (CID 178137340) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-(3-methylphenyl)pyrrolidine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-(3-methylphenyl)pyrrolidine?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-(3-methylphenyl)pyrrolidine is Cc1cccc(C2CCN(CCSc3ccc4c(c3)OCCO4)C2)c1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-(3-methylphenyl)pyrrolidine?
The InChIKey is RMJQDAQVFYKUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-16-3-2-4-17(13-16)18-7-8-22(15-18)9-12-25-19-5-6-20-21(14-19)24-11-10-23-20/h2-6,13-14,18H,7-12,15H2,1H3.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-(3-methylphenyl)pyrrolidine?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-(3-methylphenyl)pyrrolidine has a molecular weight of 355.50 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-(3-methylphenyl)pyrrolidine is sourced from PubChem (CID 178137340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).