CAS 6326-83-6 3,5-Dithia-4-thioxo-1,7-heptanedioic acid (HCID 80618)

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Basic information

CAS: 6326-83-6
Standard SMILES: O=C(O)CSC(=S)SCC(=O)O
InChIKey: GQECANUIPBFPLA-UHFFFAOYSA-N
Molecular formula: C5H6O4S3
Average molar mass: 226.3 g/mol
Monoisotopic mass: 225.94282167

Names & identifiers

Preferred name: 3,5-Dithia-4-thioxo-1,7-heptanedioic acid
IUPAC: 2-(carboxymethylsulfanylcarbothioylsulfanyl)acetic acid
English name: BIS(CARBOXYMETHYL) TRITHIOCARBONATE
Molecular formula: C5H6O4S3
Molecular weight: 226.29

Names & synonyms

6326-83-63,5-Dithia-4-thioxo-1,7-heptanedioic acidAcetic acid, 2,2'-[carbonothioylbis(thio)]bis-EINECS 228-693-7AI3-23419DTXSID10212652Acetic acid, 2,2'-(carbonothioylbis(thio))bis-NSC 307972,2'-[Carbonothioylbis(thio)]bis[acetic acid]2,2'-(Carbonothioylbis(thio))bis(acetic acid)RefChem:487090DTXCID40135143

Show more names

AKOS BBS-00000843TIMTEC-BB SBB000667(Thiocarbonyl)bisthiodiacetic acid[(Thiocarbonyl)bisthio]diacetic acidBis(carboxymethyl)trithiocarbonate 98%Bis(carboxymethyl) trithiocarbonate,98%

228-693-7Bis(carboxymethyl)trithiocarbonateBis(carboxymethyl) trithiocarbonate2-(carboxymethylsulfanylcarbothioylsulfanyl)acetic acidMFCD000043572,2'-(Thiocarbonylbis(sulfanediyl))diacetic acidTrithiocarbodiglycolic acidThiocarbonyldithioglycolic acid

Database identifiers

CAS: 6326-83-6
PubChem CID

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 157 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 12
Formal charge: 0
Complexity: 183

Physicochemical properties

Melting point: 172 · 172-175 °C (lit.)
Boiling point: 337.91 °C · 337.91°C (rough estimate)
Density: 1.513 · 1.513 (estimate)
refractive index: 1.436 · 1.4360 (estimate)
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
solubility: DMSO (Slightly), Methanol (Slightly)
form: solid
pka: 2.53 · 2.53±0.10(Predicted)
color: Yellow
BRN: 1785452 · 1785452
InChI: InChI=1S/C5H6O4S3/c6-3(7)1-11-5(10)12-2-4(8)9/h1-2H2,(H,6,7)(H,8,9)
InChIKey: GQECANUIPBFPLA-UHFFFAOYSA-N
SMILES: C(SCC(O)=O)(SCC(O)=O)=S
CAS DataBase Reference: 6326 · 6326-83-6(CAS DataBase Reference)
FDA UNII: 58 NS9R6Z · CP58NS9R6Z
UNSPSC Code

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29309099
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362