sodium 6,8-bis(sulfanylidene)octanoate

C8H11NaO2S2 — CID 23697507

IUPACsodium 6,8-bis(sulfanylidene)octanoate
SMILESO=C([O-])CCCCC(=S)CC=S.[Na+]
InChIInChI=1S/C8H12O2S2.Na/c9-8(10)4-2-1-3-7(12)5-6-11;/h6H,1-5H2,(H,9,10);/q;+1/p-1
InChIKeyTYXBQRCCCWATEB-UHFFFAOYSA-M
MW226.30 g/mol
LogP-1.94
Rot. Bonds7

About sodium 6,8-bis(sulfanylidene)octanoate

sodium 6,8-bis(sulfanylidene)octanoate (PubChem CID 23697507) has the molecular formula C8H11NaO2S2 and a molecular weight of 226.30 g/mol. Its IUPAC name is sodium 6,8-bis(sulfanylidene)octanoate.

Molecular Properties

Compound Namesodium 6,8-bis(sulfanylidene)octanoate
PubChem CID23697507
Molecular FormulaC8H11NaO2S2
Molecular Weight226.30 g/mol
Exact Mass226.01
IUPAC Namesodium 6,8-bis(sulfanylidene)octanoate
SMILESO=C([O-])CCCCC(=S)CC=S.[Na+]
InChIInChI=1S/C8H12O2S2.Na/c9-8(10)4-2-1-3-7(12)5-6-11;/h6H,1-5H2,(H,9,10);/q;+1/p-1
InChIKeyTYXBQRCCCWATEB-UHFFFAOYSA-M
XLogP-1.94
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

disodium;undecanedioate
CID 15107599
tridecanedioate
CID 6994474
magnesium hexanedioate
CID 24074
strontium hexanedioate
CID 134687758
cadmium(2+);hexanedioate
CID 19376883
disodium;pentanedioate;hydrochloride
CID 175525255
calcium decanedioate
CID 11637296
dipotassium;octadecanedioate
CID 141466899
decanedioate dichloride
CID 21256251
dibismuth;tris(nonanedioate)
CID 173224370
lithium;hexanedioate;hydron
CID 87066964
calcium heptanedioate
CID 71587031

Frequently Asked Questions

What is the IUPAC name of sodium 6,8-bis(sulfanylidene)octanoate?
The IUPAC name of sodium 6,8-bis(sulfanylidene)octanoate (CID 23697507) is sodium 6,8-bis(sulfanylidene)octanoate.
What is the SMILES notation for sodium 6,8-bis(sulfanylidene)octanoate?
The canonical SMILES for sodium 6,8-bis(sulfanylidene)octanoate is O=C([O-])CCCCC(=S)CC=S.[Na+].
What is the InChIKey of sodium 6,8-bis(sulfanylidene)octanoate?
The InChIKey is TYXBQRCCCWATEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O2S2.Na/c9-8(10)4-2-1-3-7(12)5-6-11;/h6H,1-5H2,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 6,8-bis(sulfanylidene)octanoate?
sodium 6,8-bis(sulfanylidene)octanoate has a molecular weight of 226.30 g/mol, XLogP of -1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6,8-bis(sulfanylidene)octanoate is sourced from PubChem (CID 23697507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).