1-methylsulfinyl-1-(prop-2-enyldisulfanyl)propane

C7H14OS3 — CID 100916211

IUPAC1-methylsulfinyl-1-(prop-2-enyldisulfanyl)propane
SMILESC=CCSSC(CC)S(C)=O
InChIInChI=1S/C7H14OS3/c1-4-6-9-10-7(5-2)11(3)8/h4,7H,1,5-6H2,2-3H3
InChIKeyKXIXFNYJZWZCNG-UHFFFAOYSA-N
MW210.39 g/mol
LogP2.67
Rot. Bonds6

About 1-methylsulfinyl-1-(prop-2-enyldisulfanyl)propane

1-methylsulfinyl-1-(prop-2-enyldisulfanyl)propane (PubChem CID 100916211) has the molecular formula C7H14OS3 and a molecular weight of 210.39 g/mol. Its IUPAC name is 1-methylsulfinyl-1-(prop-2-enyldisulfanyl)propane.

Molecular Properties

Compound Name1-methylsulfinyl-1-(prop-2-enyldisulfanyl)propane
PubChem CID100916211
Molecular FormulaC7H14OS3
Molecular Weight210.39 g/mol
Exact Mass210.02
IUPAC Name1-methylsulfinyl-1-(prop-2-enyldisulfanyl)propane
SMILESC=CCSSC(CC)S(C)=O
InChIInChI=1S/C7H14OS3/c1-4-6-9-10-7(5-2)11(3)8/h4,7H,1,5-6H2,2-3H3
InChIKeyKXIXFNYJZWZCNG-UHFFFAOYSA-N
XLogP2.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfinyl-1-(prop-2-enyldisulfanyl)propane?
The IUPAC name of 1-methylsulfinyl-1-(prop-2-enyldisulfanyl)propane (CID 100916211) is 1-methylsulfinyl-1-(prop-2-enyldisulfanyl)propane.
What is the SMILES notation for 1-methylsulfinyl-1-(prop-2-enyldisulfanyl)propane?
The canonical SMILES for 1-methylsulfinyl-1-(prop-2-enyldisulfanyl)propane is C=CCSSC(CC)S(C)=O.
What is the InChIKey of 1-methylsulfinyl-1-(prop-2-enyldisulfanyl)propane?
The InChIKey is KXIXFNYJZWZCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS3/c1-4-6-9-10-7(5-2)11(3)8/h4,7H,1,5-6H2,2-3H3.
What are the key properties of 1-methylsulfinyl-1-(prop-2-enyldisulfanyl)propane?
1-methylsulfinyl-1-(prop-2-enyldisulfanyl)propane has a molecular weight of 210.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfinyl-1-(prop-2-enyldisulfanyl)propane is sourced from PubChem (CID 100916211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).