1,8-bis(sulfanyl)-4-(sulfanylmethyl)octane-3,6-disulfonic acid

C9H20O6S5 — CID 174785269

IUPAC1,8-bis(sulfanyl)-4-(sulfanylmethyl)octane-3,6-disulfonic acid
SMILESO=S(=O)(O)C(CCS)CC(CS)C(CCS)S(=O)(=O)O
InChIInChI=1S/C9H20O6S5/c10-19(11,12)8(1-3-16)5-7(6-18)9(2-4-17)20(13,14)15/h7-9,16-18H,1-6H2,(H,10,11,12)(H,13,14,15)
InChIKeyNRJSVGWFGHLUNL-UHFFFAOYSA-N
MW384.59 g/mol
LogP1.08
Rot. Bonds10

About 1,8-bis(sulfanyl)-4-(sulfanylmethyl)octane-3,6-disulfonic acid

1,8-bis(sulfanyl)-4-(sulfanylmethyl)octane-3,6-disulfonic acid (PubChem CID 174785269) has the molecular formula C9H20O6S5 and a molecular weight of 384.59 g/mol. Its IUPAC name is 1,8-bis(sulfanyl)-4-(sulfanylmethyl)octane-3,6-disulfonic acid.

Molecular Properties

Compound Name1,8-bis(sulfanyl)-4-(sulfanylmethyl)octane-3,6-disulfonic acid
PubChem CID174785269
Molecular FormulaC9H20O6S5
Molecular Weight384.59 g/mol
Exact Mass383.99
IUPAC Name1,8-bis(sulfanyl)-4-(sulfanylmethyl)octane-3,6-disulfonic acid
SMILESO=S(=O)(O)C(CCS)CC(CS)C(CCS)S(=O)(=O)O
InChIInChI=1S/C9H20O6S5/c10-19(11,12)8(1-3-16)5-7(6-18)9(2-4-17)20(13,14)15/h7-9,16-18H,1-6H2,(H,10,11,12)(H,13,14,15)
InChIKeyNRJSVGWFGHLUNL-UHFFFAOYSA-N
XLogP1.08
TPSA108.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5,7-bis(sulfanylmethyl)undecane-3,6,9-trisulfonic acid
CID 174719031
2-hydroxyethane-1,1-disulfonic acid
CID 18781737
potassium;1,4-dihydroxybutane-2-sulfonic acid;hydride
CID 173180186
sodium;1,4-dihydroxybutane-2-sulfonic acid;hydride
CID 173001274
CID 87079016
CID 87079016
1,3-dihydroxy-1-sulfanylpropane-2-sulfonic acid
CID 142735385
1-amino-2-sulfanylethanesulfonic acid
CID 18184067
pentane-1,3,5-trisulfonic acid
CID 89390936
heptane-1,3,5-trisulfonic acid
CID 59142045
5-(disulfanyl)nonane-2,3-disulfonic acid
CID 87520094
1,5-dihydroxy-4-methylpentane-2-sulfonic acid
CID 87342373
6-chlorohexane-1,2,4,5-tetrasulfonic acid
CID 173389801

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(sulfanyl)-4-(sulfanylmethyl)octane-3,6-disulfonic acid?
The IUPAC name of 1,8-bis(sulfanyl)-4-(sulfanylmethyl)octane-3,6-disulfonic acid (CID 174785269) is 1,8-bis(sulfanyl)-4-(sulfanylmethyl)octane-3,6-disulfonic acid.
What is the SMILES notation for 1,8-bis(sulfanyl)-4-(sulfanylmethyl)octane-3,6-disulfonic acid?
The canonical SMILES for 1,8-bis(sulfanyl)-4-(sulfanylmethyl)octane-3,6-disulfonic acid is O=S(=O)(O)C(CCS)CC(CS)C(CCS)S(=O)(=O)O.
What is the InChIKey of 1,8-bis(sulfanyl)-4-(sulfanylmethyl)octane-3,6-disulfonic acid?
The InChIKey is NRJSVGWFGHLUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O6S5/c10-19(11,12)8(1-3-16)5-7(6-18)9(2-4-17)20(13,14)15/h7-9,16-18H,1-6H2,(H,10,11,12)(H,13,14,15).
What are the key properties of 1,8-bis(sulfanyl)-4-(sulfanylmethyl)octane-3,6-disulfonic acid?
1,8-bis(sulfanyl)-4-(sulfanylmethyl)octane-3,6-disulfonic acid has a molecular weight of 384.59 g/mol, XLogP of 1.08, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(sulfanyl)-4-(sulfanylmethyl)octane-3,6-disulfonic acid is sourced from PubChem (CID 174785269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).