methylsulfanylmethylsulfanyl hydrogen sulfate

C2H6O4S3 — CID 19909883

IUPACmethylsulfanylmethylsulfanyl hydrogen sulfate
SMILESCSCSOS(=O)(=O)O
InChIInChI=1S/C2H6O4S3/c1-7-2-8-6-9(3,4)5/h2H2,1H3,(H,3,4,5)
InChIKeyATPMQVKJRQKXJL-UHFFFAOYSA-N
MW190.27 g/mol
LogP0.77
Rot. Bonds4

About methylsulfanylmethylsulfanyl hydrogen sulfate

methylsulfanylmethylsulfanyl hydrogen sulfate (PubChem CID 19909883) has the molecular formula C2H6O4S3 and a molecular weight of 190.27 g/mol. Its IUPAC name is methylsulfanylmethylsulfanyl hydrogen sulfate.

Molecular Properties

Compound Namemethylsulfanylmethylsulfanyl hydrogen sulfate
PubChem CID19909883
Molecular FormulaC2H6O4S3
Molecular Weight190.27 g/mol
Exact Mass189.94
IUPAC Namemethylsulfanylmethylsulfanyl hydrogen sulfate
SMILESCSCSOS(=O)(=O)O
InChIInChI=1S/C2H6O4S3/c1-7-2-8-6-9(3,4)5/h2H2,1H3,(H,3,4,5)
InChIKeyATPMQVKJRQKXJL-UHFFFAOYSA-N
XLogP0.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethylsulfanyl hydrogen sulfate?
The IUPAC name of methylsulfanylmethylsulfanyl hydrogen sulfate (CID 19909883) is methylsulfanylmethylsulfanyl hydrogen sulfate.
What is the SMILES notation for methylsulfanylmethylsulfanyl hydrogen sulfate?
The canonical SMILES for methylsulfanylmethylsulfanyl hydrogen sulfate is CSCSOS(=O)(=O)O.
What is the InChIKey of methylsulfanylmethylsulfanyl hydrogen sulfate?
The InChIKey is ATPMQVKJRQKXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O4S3/c1-7-2-8-6-9(3,4)5/h2H2,1H3,(H,3,4,5).
What are the key properties of methylsulfanylmethylsulfanyl hydrogen sulfate?
methylsulfanylmethylsulfanyl hydrogen sulfate has a molecular weight of 190.27 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethylsulfanyl hydrogen sulfate is sourced from PubChem (CID 19909883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).