1,3-bis(methylsulfonylsulfanyl)propane

C5H12O4S4 — CID 571841

IUPAC1,3-bis(methylsulfonylsulfanyl)propane
SMILESCS(=O)(=O)SCCCSS(C)(=O)=O
InChIInChI=1S/C5H12O4S4/c1-12(6,7)10-4-3-5-11-13(2,8)9/h3-5H2,1-2H3
InChIKeyFYOFJBJNUNSBCA-UHFFFAOYSA-N
MW264.41 g/mol
LogP0.76
Rot. Bonds6

About 1,3-bis(methylsulfonylsulfanyl)propane

1,3-bis(methylsulfonylsulfanyl)propane (PubChem CID 571841) has the molecular formula C5H12O4S4 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1,3-bis(methylsulfonylsulfanyl)propane.

Molecular Properties

Compound Name1,3-bis(methylsulfonylsulfanyl)propane
PubChem CID571841
Molecular FormulaC5H12O4S4
Molecular Weight264.41 g/mol
Exact Mass263.96
IUPAC Name1,3-bis(methylsulfonylsulfanyl)propane
SMILESCS(=O)(=O)SCCCSS(C)(=O)=O
InChIInChI=1S/C5H12O4S4/c1-12(6,7)10-4-3-5-11-13(2,8)9/h3-5H2,1-2H3
InChIKeyFYOFJBJNUNSBCA-UHFFFAOYSA-N
XLogP0.76
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(methylsulfonylsulfanyl)propane?
The IUPAC name of 1,3-bis(methylsulfonylsulfanyl)propane (CID 571841) is 1,3-bis(methylsulfonylsulfanyl)propane.
What is the SMILES notation for 1,3-bis(methylsulfonylsulfanyl)propane?
The canonical SMILES for 1,3-bis(methylsulfonylsulfanyl)propane is CS(=O)(=O)SCCCSS(C)(=O)=O.
What is the InChIKey of 1,3-bis(methylsulfonylsulfanyl)propane?
The InChIKey is FYOFJBJNUNSBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S4/c1-12(6,7)10-4-3-5-11-13(2,8)9/h3-5H2,1-2H3.
What are the key properties of 1,3-bis(methylsulfonylsulfanyl)propane?
1,3-bis(methylsulfonylsulfanyl)propane has a molecular weight of 264.41 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(methylsulfonylsulfanyl)propane is sourced from PubChem (CID 571841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).