[dihydroxy(oxo)-λ6-sulfanylidene]-(5-pyrrolidin-1-ylpentyl)sulfanium

C9H20NO3S2+ — CID 172840900

IUPAC[dihydroxy(oxo)-λ6-sulfanylidene]-(5-pyrrolidin-1-ylpentyl)sulfanium
SMILESO=S(O)(O)=[S+]CCCCCN1CCCC1
InChIInChI=1S/C9H19NO3S2/c11-15(12,13)14-9-5-1-2-6-10-7-3-4-8-10/h1-9H2,(H-,11,12,13)/p+1
InChIKeyWTXJTHAMNNIYEQ-UHFFFAOYSA-O
MW254.40 g/mol
LogP1.48
Rot. Bonds6

About [dihydroxy(oxo)-λ6-sulfanylidene]-(5-pyrrolidin-1-ylpentyl)sulfanium

[dihydroxy(oxo)-λ6-sulfanylidene]-(5-pyrrolidin-1-ylpentyl)sulfanium (PubChem CID 172840900) has the molecular formula C9H20NO3S2+ and a molecular weight of 254.40 g/mol. Its IUPAC name is [dihydroxy(oxo)-λ6-sulfanylidene]-(5-pyrrolidin-1-ylpentyl)sulfanium.

Molecular Properties

Compound Name[dihydroxy(oxo)-λ6-sulfanylidene]-(5-pyrrolidin-1-ylpentyl)sulfanium
PubChem CID172840900
Molecular FormulaC9H20NO3S2+
Molecular Weight254.40 g/mol
Exact Mass254.09
IUPAC Name[dihydroxy(oxo)-λ6-sulfanylidene]-(5-pyrrolidin-1-ylpentyl)sulfanium
SMILESO=S(O)(O)=[S+]CCCCCN1CCCC1
InChIInChI=1S/C9H19NO3S2/c11-15(12,13)14-9-5-1-2-6-10-7-3-4-8-10/h1-9H2,(H-,11,12,13)/p+1
InChIKeyWTXJTHAMNNIYEQ-UHFFFAOYSA-O
XLogP1.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methanesulfonic acid;1-nonylpyrrolidine
CID 175874971
methanesulfonic acid;1-undecylpyrrolidine
CID 175583381
1-decylpiperidine;methanesulfonic acid
CID 175874627
1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 173043377
1-(4-sulfosulfanylbutyl)pyrrolidine
CID 90114757
hydroxy-oxo-(10-piperidin-1-yldecoxy)-sulfanylidene-λ6-sulfane
CID 150063796
1-(6-piperidin-1-ylhexyl)piperidine bromide
CID 53351438
11-pyrrolidin-1-ylundecanamide
CID 175975624
1-[5-(5-pyrrolidin-1-ylpentylsulfanylsulfonylsulfanyl)pentyl]pyrrolidine
CID 174810833
10-piperidin-1-yldecan-1-ol
CID 22218518
6-(azacyclotridec-1-yl)hexan-1-ol
CID 101161993
3-piperidin-1-ylpropyl hydrogen sulfate
CID 56993472

Frequently Asked Questions

What is the IUPAC name of [dihydroxy(oxo)-λ6-sulfanylidene]-(5-pyrrolidin-1-ylpentyl)sulfanium?
The IUPAC name of [dihydroxy(oxo)-λ6-sulfanylidene]-(5-pyrrolidin-1-ylpentyl)sulfanium (CID 172840900) is [dihydroxy(oxo)-λ6-sulfanylidene]-(5-pyrrolidin-1-ylpentyl)sulfanium.
What is the SMILES notation for [dihydroxy(oxo)-λ6-sulfanylidene]-(5-pyrrolidin-1-ylpentyl)sulfanium?
The canonical SMILES for [dihydroxy(oxo)-λ6-sulfanylidene]-(5-pyrrolidin-1-ylpentyl)sulfanium is O=S(O)(O)=[S+]CCCCCN1CCCC1.
What is the InChIKey of [dihydroxy(oxo)-λ6-sulfanylidene]-(5-pyrrolidin-1-ylpentyl)sulfanium?
The InChIKey is WTXJTHAMNNIYEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19NO3S2/c11-15(12,13)14-9-5-1-2-6-10-7-3-4-8-10/h1-9H2,(H-,11,12,13)/p+1.
What are the key properties of [dihydroxy(oxo)-λ6-sulfanylidene]-(5-pyrrolidin-1-ylpentyl)sulfanium?
[dihydroxy(oxo)-λ6-sulfanylidene]-(5-pyrrolidin-1-ylpentyl)sulfanium has a molecular weight of 254.40 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dihydroxy(oxo)-λ6-sulfanylidene]-(5-pyrrolidin-1-ylpentyl)sulfanium is sourced from PubChem (CID 172840900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).