1-(methyldisulfanyl)-1-propylsulfinylpropane

C7H16OS3 — CID 101415958

IUPAC1-(methyldisulfanyl)-1-propylsulfinylpropane
SMILESCCCS(=O)C(CC)SSC
InChIInChI=1S/C7H16OS3/c1-4-6-11(8)7(5-2)10-9-3/h7H,4-6H2,1-3H3
InChIKeyJKVKTSYWSXATHW-UHFFFAOYSA-N
MW212.40 g/mol
LogP2.89
Rot. Bonds6

About 1-(methyldisulfanyl)-1-propylsulfinylpropane

1-(methyldisulfanyl)-1-propylsulfinylpropane (PubChem CID 101415958) has the molecular formula C7H16OS3 and a molecular weight of 212.40 g/mol. Its IUPAC name is 1-(methyldisulfanyl)-1-propylsulfinylpropane.

Molecular Properties

Compound Name1-(methyldisulfanyl)-1-propylsulfinylpropane
PubChem CID101415958
Molecular FormulaC7H16OS3
Molecular Weight212.40 g/mol
Exact Mass212.04
IUPAC Name1-(methyldisulfanyl)-1-propylsulfinylpropane
SMILESCCCS(=O)C(CC)SSC
InChIInChI=1S/C7H16OS3/c1-4-6-11(8)7(5-2)10-9-3/h7H,4-6H2,1-3H3
InChIKeyJKVKTSYWSXATHW-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.40
LogP ≤ 52.89
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-(methyldisulfanyl)-1-propylsulfinylpropane?
The IUPAC name of 1-(methyldisulfanyl)-1-propylsulfinylpropane (CID 101415958) is 1-(methyldisulfanyl)-1-propylsulfinylpropane.
What is the SMILES notation for 1-(methyldisulfanyl)-1-propylsulfinylpropane?
The canonical SMILES for 1-(methyldisulfanyl)-1-propylsulfinylpropane is CCCS(=O)C(CC)SSC.
What is the InChIKey of 1-(methyldisulfanyl)-1-propylsulfinylpropane?
The InChIKey is JKVKTSYWSXATHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS3/c1-4-6-11(8)7(5-2)10-9-3/h7H,4-6H2,1-3H3.
What are the key properties of 1-(methyldisulfanyl)-1-propylsulfinylpropane?
1-(methyldisulfanyl)-1-propylsulfinylpropane has a molecular weight of 212.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methyldisulfanyl)-1-propylsulfinylpropane is sourced from PubChem (CID 101415958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).