1-methylsulfonylsulfanylpropane

C4H10O2S2 — CID 529387

IUPAC1-methylsulfonylsulfanylpropane
SMILESCCCSS(C)(=O)=O
InChIInChI=1S/C4H10O2S2/c1-3-4-7-8(2,5)6/h3-4H2,1-2H3
InChIKeyNTHJPLSCKRFMSP-UHFFFAOYSA-N
MW154.26 g/mol
LogP1.09
Rot. Bonds3

About 1-methylsulfonylsulfanylpropane

1-methylsulfonylsulfanylpropane (PubChem CID 529387) has the molecular formula C4H10O2S2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 1-methylsulfonylsulfanylpropane.

Molecular Properties

Compound Name1-methylsulfonylsulfanylpropane
PubChem CID529387
Molecular FormulaC4H10O2S2
Molecular Weight154.26 g/mol
Exact Mass154.01
IUPAC Name1-methylsulfonylsulfanylpropane
SMILESCCCSS(C)(=O)=O
InChIInChI=1S/C4H10O2S2/c1-3-4-7-8(2,5)6/h3-4H2,1-2H3
InChIKeyNTHJPLSCKRFMSP-UHFFFAOYSA-N
XLogP1.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylsulfanylpropane?
The IUPAC name of 1-methylsulfonylsulfanylpropane (CID 529387) is 1-methylsulfonylsulfanylpropane.
What is the SMILES notation for 1-methylsulfonylsulfanylpropane?
The canonical SMILES for 1-methylsulfonylsulfanylpropane is CCCSS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonylsulfanylpropane?
The InChIKey is NTHJPLSCKRFMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S2/c1-3-4-7-8(2,5)6/h3-4H2,1-2H3.
What are the key properties of 1-methylsulfonylsulfanylpropane?
1-methylsulfonylsulfanylpropane has a molecular weight of 154.26 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylsulfanylpropane is sourced from PubChem (CID 529387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).