2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine

C13H17NO2S — CID 117381903

IUPAC2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
SMILESCSc1c(C2CCCN2)ccc2c1OCCO2
InChIInChI=1S/C13H17NO2S/c1-17-13-9(10-3-2-6-14-10)4-5-11-12(13)16-8-7-15-11/h4-5,10,14H,2-3,6-8H2,1H3
InChIKeySUFFFVAZJXDXNQ-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.60
Rot. Bonds2

About 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine

2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine (PubChem CID 117381903) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine.

Molecular Properties

Compound Name2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
PubChem CID117381903
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
SMILESCSc1c(C2CCCN2)ccc2c1OCCO2
InChIInChI=1S/C13H17NO2S/c1-17-13-9(10-3-2-6-14-10)4-5-11-12(13)16-8-7-15-11/h4-5,10,14H,2-3,6-8H2,1H3
InChIKeySUFFFVAZJXDXNQ-UHFFFAOYSA-N
XLogP2.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 51716217
4-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)piperidine
CID 117418008
2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine
CID 117319500
2-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117408174
2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine
CID 117346616
(2S)-2-(8-fluoro-3,4-dihydro-2H-chromen-5-yl)pyrrolidine
CID 66519325
(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)azetidine;hydrochloride
CID 171197468
2-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 117338806
2-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine
CID 117417339
2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117480070
2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)piperidine
CID 117381261
2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117319502

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine?
The IUPAC name of 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine (CID 117381903) is 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine.
What is the SMILES notation for 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine?
The canonical SMILES for 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine is CSc1c(C2CCCN2)ccc2c1OCCO2.
What is the InChIKey of 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine?
The InChIKey is SUFFFVAZJXDXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-17-13-9(10-3-2-6-14-10)4-5-11-12(13)16-8-7-15-11/h4-5,10,14H,2-3,6-8H2,1H3.
What are the key properties of 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine?
2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine has a molecular weight of 251.35 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine is sourced from PubChem (CID 117381903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).