sodium 1-(4,5-dihydro-1,3-oxazol-2-yl)butyl-oxido-bis(sulfanylidene)-λ6-sulfane

C7H12NNaO2S3 — CID 176894150

IUPACsodium 1-(4,5-dihydro-1,3-oxazol-2-yl)butyl-oxido-bis(sulfanylidene)-λ6-sulfane
SMILESCCCC(C1=NCCO1)S([O-])(=S)=S.[Na+]
InChIInChI=1S/C7H13NO2S3.Na/c1-2-3-6(13(9,11)12)7-8-4-5-10-7;/h6H,2-5H2,1H3,(H,9,11,12);/q;+1/p-1
InChIKeyXPXWIBPHRZIHPO-UHFFFAOYSA-M
MW261.37 g/mol
LogP-2.20
Rot. Bonds4

About sodium 1-(4,5-dihydro-1,3-oxazol-2-yl)butyl-oxido-bis(sulfanylidene)-λ6-sulfane

sodium 1-(4,5-dihydro-1,3-oxazol-2-yl)butyl-oxido-bis(sulfanylidene)-λ6-sulfane (PubChem CID 176894150) has the molecular formula C7H12NNaO2S3 and a molecular weight of 261.37 g/mol. Its IUPAC name is sodium 1-(4,5-dihydro-1,3-oxazol-2-yl)butyl-oxido-bis(sulfanylidene)-λ6-sulfane.

Molecular Properties

Compound Namesodium 1-(4,5-dihydro-1,3-oxazol-2-yl)butyl-oxido-bis(sulfanylidene)-λ6-sulfane
PubChem CID176894150
Molecular FormulaC7H12NNaO2S3
Molecular Weight261.37 g/mol
Exact Mass260.99
IUPAC Namesodium 1-(4,5-dihydro-1,3-oxazol-2-yl)butyl-oxido-bis(sulfanylidene)-λ6-sulfane
SMILESCCCC(C1=NCCO1)S([O-])(=S)=S.[Na+]
InChIInChI=1S/C7H13NO2S3.Na/c1-2-3-6(13(9,11)12)7-8-4-5-10-7;/h6H,2-5H2,1H3,(H,9,11,12);/q;+1/p-1
InChIKeyXPXWIBPHRZIHPO-UHFFFAOYSA-M
XLogP-2.20
TPSA44.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 5-2.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 1-(4,5-dihydro-1,3-oxazol-2-yl)butyl-oxido-bis(sulfanylidene)-λ6-sulfane?
The IUPAC name of sodium 1-(4,5-dihydro-1,3-oxazol-2-yl)butyl-oxido-bis(sulfanylidene)-λ6-sulfane (CID 176894150) is sodium 1-(4,5-dihydro-1,3-oxazol-2-yl)butyl-oxido-bis(sulfanylidene)-λ6-sulfane.
What is the SMILES notation for sodium 1-(4,5-dihydro-1,3-oxazol-2-yl)butyl-oxido-bis(sulfanylidene)-λ6-sulfane?
The canonical SMILES for sodium 1-(4,5-dihydro-1,3-oxazol-2-yl)butyl-oxido-bis(sulfanylidene)-λ6-sulfane is CCCC(C1=NCCO1)S([O-])(=S)=S.[Na+].
What is the InChIKey of sodium 1-(4,5-dihydro-1,3-oxazol-2-yl)butyl-oxido-bis(sulfanylidene)-λ6-sulfane?
The InChIKey is XPXWIBPHRZIHPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO2S3.Na/c1-2-3-6(13(9,11)12)7-8-4-5-10-7;/h6H,2-5H2,1H3,(H,9,11,12);/q;+1/p-1.
What are the key properties of sodium 1-(4,5-dihydro-1,3-oxazol-2-yl)butyl-oxido-bis(sulfanylidene)-λ6-sulfane?
sodium 1-(4,5-dihydro-1,3-oxazol-2-yl)butyl-oxido-bis(sulfanylidene)-λ6-sulfane has a molecular weight of 261.37 g/mol, XLogP of -2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(4,5-dihydro-1,3-oxazol-2-yl)butyl-oxido-bis(sulfanylidene)-λ6-sulfane is sourced from PubChem (CID 176894150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).