3-ethyl-3-sulfanylpentane-1,5-disulfonic acid

C7H16O6S3 — CID 175541901

IUPAC3-ethyl-3-sulfanylpentane-1,5-disulfonic acid
SMILESCCC(S)(CCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C7H16O6S3/c1-2-7(14,3-5-15(8,9)10)4-6-16(11,12)13/h14H,2-6H2,1H3,(H,8,9,10)(H,11,12,13)
InChIKeyJKNLALLLWWBJFU-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.62
Rot. Bonds7

About 3-ethyl-3-sulfanylpentane-1,5-disulfonic acid

3-ethyl-3-sulfanylpentane-1,5-disulfonic acid (PubChem CID 175541901) has the molecular formula C7H16O6S3 and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-ethyl-3-sulfanylpentane-1,5-disulfonic acid.

Molecular Properties

Compound Name3-ethyl-3-sulfanylpentane-1,5-disulfonic acid
PubChem CID175541901
Molecular FormulaC7H16O6S3
Molecular Weight292.40 g/mol
Exact Mass292.01
IUPAC Name3-ethyl-3-sulfanylpentane-1,5-disulfonic acid
SMILESCCC(S)(CCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C7H16O6S3/c1-2-7(14,3-5-15(8,9)10)4-6-16(11,12)13/h14H,2-6H2,1H3,(H,8,9,10)(H,11,12,13)
InChIKeyJKNLALLLWWBJFU-UHFFFAOYSA-N
XLogP0.62
TPSA108.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

azane;3,3-diethylpentane-1-sulfonic acid
CID 175325645
3,3-dimethylbutane-1-sulfonic acid
CID 4293192
azane;octadecane-1-sulfonic acid
CID 173437409
3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid
CID 25054883
butane-1-sulfonic acid;sulfane
CID 174687882
CID 172853428
CID 172853428
calcium;ethane-1,2-disulfonic acid;hydride
CID 173073207
CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
CID 172750944
CID 172750944
sodium;butane-1-sulfonic acid;hydroxide
CID 175272255
decane-1-sulfonic acid
CID 157391186

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-sulfanylpentane-1,5-disulfonic acid?
The IUPAC name of 3-ethyl-3-sulfanylpentane-1,5-disulfonic acid (CID 175541901) is 3-ethyl-3-sulfanylpentane-1,5-disulfonic acid.
What is the SMILES notation for 3-ethyl-3-sulfanylpentane-1,5-disulfonic acid?
The canonical SMILES for 3-ethyl-3-sulfanylpentane-1,5-disulfonic acid is CCC(S)(CCS(=O)(=O)O)CCS(=O)(=O)O.
What is the InChIKey of 3-ethyl-3-sulfanylpentane-1,5-disulfonic acid?
The InChIKey is JKNLALLLWWBJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O6S3/c1-2-7(14,3-5-15(8,9)10)4-6-16(11,12)13/h14H,2-6H2,1H3,(H,8,9,10)(H,11,12,13).
What are the key properties of 3-ethyl-3-sulfanylpentane-1,5-disulfonic acid?
3-ethyl-3-sulfanylpentane-1,5-disulfonic acid has a molecular weight of 292.40 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-sulfanylpentane-1,5-disulfonic acid is sourced from PubChem (CID 175541901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).