1-[5-(5-pyrrolidin-1-ylpentylsulfanylsulfonylsulfanyl)pentyl]pyrrolidine

C18H36N2O2S3 — CID 174810833

IUPAC1-[5-(5-pyrrolidin-1-ylpentylsulfanylsulfonylsulfanyl)pentyl]pyrrolidine
SMILESO=S(=O)(SCCCCCN1CCCC1)SCCCCCN1CCCC1
InChIInChI=1S/C18H36N2O2S3/c21-25(22,23-17-9-1-3-11-19-13-5-6-14-19)24-18-10-2-4-12-20-15-7-8-16-20/h1-18H2
InChIKeyZGBNMRPBJUBKAG-UHFFFAOYSA-N
MW408.70 g/mol
LogP4.23
Rot. Bonds14

About 1-[5-(5-pyrrolidin-1-ylpentylsulfanylsulfonylsulfanyl)pentyl]pyrrolidine

1-[5-(5-pyrrolidin-1-ylpentylsulfanylsulfonylsulfanyl)pentyl]pyrrolidine (PubChem CID 174810833) has the molecular formula C18H36N2O2S3 and a molecular weight of 408.70 g/mol. Its IUPAC name is 1-[5-(5-pyrrolidin-1-ylpentylsulfanylsulfonylsulfanyl)pentyl]pyrrolidine.

Molecular Properties

Compound Name1-[5-(5-pyrrolidin-1-ylpentylsulfanylsulfonylsulfanyl)pentyl]pyrrolidine
PubChem CID174810833
Molecular FormulaC18H36N2O2S3
Molecular Weight408.70 g/mol
Exact Mass408.19
IUPAC Name1-[5-(5-pyrrolidin-1-ylpentylsulfanylsulfonylsulfanyl)pentyl]pyrrolidine
SMILESO=S(=O)(SCCCCCN1CCCC1)SCCCCCN1CCCC1
InChIInChI=1S/C18H36N2O2S3/c21-25(22,23-17-9-1-3-11-19-13-5-6-14-19)24-18-10-2-4-12-20-15-7-8-16-20/h1-18H2
InChIKeyZGBNMRPBJUBKAG-UHFFFAOYSA-N
XLogP4.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.70
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1-(4-sulfosulfanylbutyl)pyrrolidine
CID 90114757
1-(6-piperidin-1-ylhexyl)piperidine bromide
CID 53351438
1-(8-ethenylsulfanyloctyl)pyrrolidine
CID 54275168
1-(6-phenylsulfanylhexyl)pyrrolidine
CID 11857934
methanesulfonic acid;1-nonylpyrrolidine
CID 175874971
methanesulfonic acid;1-undecylpyrrolidine
CID 175583381
lithium 1-octylazepane
CID 22743290
1-decylpiperidine;methanesulfonic acid
CID 175874627
[dihydroxy(oxo)-λ6-sulfanylidene]-(5-pyrrolidin-1-ylpentyl)sulfanium
CID 172840900
4-piperidin-1-ylbutane-1-sulfonamide
CID 123535345
1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 173043377
11-pyrrolidin-1-ylundecanamide
CID 175975624

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-pyrrolidin-1-ylpentylsulfanylsulfonylsulfanyl)pentyl]pyrrolidine?
The IUPAC name of 1-[5-(5-pyrrolidin-1-ylpentylsulfanylsulfonylsulfanyl)pentyl]pyrrolidine (CID 174810833) is 1-[5-(5-pyrrolidin-1-ylpentylsulfanylsulfonylsulfanyl)pentyl]pyrrolidine.
What is the SMILES notation for 1-[5-(5-pyrrolidin-1-ylpentylsulfanylsulfonylsulfanyl)pentyl]pyrrolidine?
The canonical SMILES for 1-[5-(5-pyrrolidin-1-ylpentylsulfanylsulfonylsulfanyl)pentyl]pyrrolidine is O=S(=O)(SCCCCCN1CCCC1)SCCCCCN1CCCC1.
What is the InChIKey of 1-[5-(5-pyrrolidin-1-ylpentylsulfanylsulfonylsulfanyl)pentyl]pyrrolidine?
The InChIKey is ZGBNMRPBJUBKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2S3/c21-25(22,23-17-9-1-3-11-19-13-5-6-14-19)24-18-10-2-4-12-20-15-7-8-16-20/h1-18H2.
What are the key properties of 1-[5-(5-pyrrolidin-1-ylpentylsulfanylsulfonylsulfanyl)pentyl]pyrrolidine?
1-[5-(5-pyrrolidin-1-ylpentylsulfanylsulfonylsulfanyl)pentyl]pyrrolidine has a molecular weight of 408.70 g/mol, XLogP of 4.23, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-pyrrolidin-1-ylpentylsulfanylsulfonylsulfanyl)pentyl]pyrrolidine is sourced from PubChem (CID 174810833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).