sodium 1-octyl-1,2,3-triaza-4-azanidacyclopent-2-ene-5-thione

C9H17N4NaS — CID 165359856

IUPACsodium 1-octyl-1,2,3-triaza-4-azanidacyclopent-2-ene-5-thione
SMILESCCCCCCCCn1nn[n-]c1=S.[Na+]
InChIInChI=1S/C9H18N4S.Na/c1-2-3-4-5-6-7-8-13-9(14)10-11-12-13;/h2-8H2,1H3,(H,10,12,14);/q;+1/p-1
InChIKeyOBVYLUFOGSHEHE-UHFFFAOYSA-M
MW236.32 g/mol
LogP-0.67
Rot. Bonds7

About sodium 1-octyl-1,2,3-triaza-4-azanidacyclopent-2-ene-5-thione

sodium 1-octyl-1,2,3-triaza-4-azanidacyclopent-2-ene-5-thione (PubChem CID 165359856) has the molecular formula C9H17N4NaS and a molecular weight of 236.32 g/mol. Its IUPAC name is sodium 1-octyl-1,2,3-triaza-4-azanidacyclopent-2-ene-5-thione.

Molecular Properties

Compound Namesodium 1-octyl-1,2,3-triaza-4-azanidacyclopent-2-ene-5-thione
PubChem CID165359856
Molecular FormulaC9H17N4NaS
Molecular Weight236.32 g/mol
Exact Mass236.11
IUPAC Namesodium 1-octyl-1,2,3-triaza-4-azanidacyclopent-2-ene-5-thione
SMILESCCCCCCCCn1nn[n-]c1=S.[Na+]
InChIInChI=1S/C9H18N4S.Na/c1-2-3-4-5-6-7-8-13-9(14)10-11-12-13;/h2-8H2,1H3,(H,10,12,14);/q;+1/p-1
InChIKeyOBVYLUFOGSHEHE-UHFFFAOYSA-M
XLogP-0.67
TPSA44.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-octyl-5-mercapto-1H-tetrazole
CID 18552320
1-Octyl-5-mercaptotetrazolesodiumsalt
CID 69955370
1-heptyl-2H-tetrazole-5-thione
CID 12904017
1-octadecyl-2H-tetrazole-5-thione
CID 20161127
1-tetradecyl-2H-tetrazole-5-thione
CID 20161128
1-decyl-2H-tetrazole-5-thione
CID 21136922
1-hexadecyl-2H-tetrazole-5-thione
CID 21646462
1-Dodecyl-1,2-dihydro-5H-tetrazole-5-thione
CID 22709239
3-heptyl-4-methyl-3H-1,2,4-triazole-5-thione
CID 118123840
4-octyl-3H-1,2,4-triazole-5-thione
CID 139603426
sodium;hydride;1-octyl-2H-tetrazole-5-thione
CID 173233563
sodium 1-octyl-2H-tetrazole-5-thione
CID 18552319

Frequently Asked Questions

What is the IUPAC name of sodium 1-octyl-1,2,3-triaza-4-azanidacyclopent-2-ene-5-thione?
The IUPAC name of sodium 1-octyl-1,2,3-triaza-4-azanidacyclopent-2-ene-5-thione (CID 165359856) is sodium 1-octyl-1,2,3-triaza-4-azanidacyclopent-2-ene-5-thione.
What is the SMILES notation for sodium 1-octyl-1,2,3-triaza-4-azanidacyclopent-2-ene-5-thione?
The canonical SMILES for sodium 1-octyl-1,2,3-triaza-4-azanidacyclopent-2-ene-5-thione is CCCCCCCCn1nn[n-]c1=S.[Na+].
What is the InChIKey of sodium 1-octyl-1,2,3-triaza-4-azanidacyclopent-2-ene-5-thione?
The InChIKey is OBVYLUFOGSHEHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18N4S.Na/c1-2-3-4-5-6-7-8-13-9(14)10-11-12-13;/h2-8H2,1H3,(H,10,12,14);/q;+1/p-1.
What are the key properties of sodium 1-octyl-1,2,3-triaza-4-azanidacyclopent-2-ene-5-thione?
sodium 1-octyl-1,2,3-triaza-4-azanidacyclopent-2-ene-5-thione has a molecular weight of 236.32 g/mol, XLogP of -0.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-octyl-1,2,3-triaza-4-azanidacyclopent-2-ene-5-thione is sourced from PubChem (CID 165359856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).