1-chloro-1-propylsulfonylsulfanylpropane

C6H13ClO2S2 — CID 12840196

IUPAC1-chloro-1-propylsulfonylsulfanylpropane
SMILESCCCS(=O)(=O)SC(Cl)CC
InChIInChI=1S/C6H13ClO2S2/c1-3-5-11(8,9)10-6(7)4-2/h6H,3-5H2,1-2H3
InChIKeyYXGMZMRIDINDEG-UHFFFAOYSA-N
MW216.75 g/mol
LogP2.43
Rot. Bonds5

About 1-chloro-1-propylsulfonylsulfanylpropane

1-chloro-1-propylsulfonylsulfanylpropane (PubChem CID 12840196) has the molecular formula C6H13ClO2S2 and a molecular weight of 216.75 g/mol. Its IUPAC name is 1-chloro-1-propylsulfonylsulfanylpropane.

Molecular Properties

Compound Name1-chloro-1-propylsulfonylsulfanylpropane
PubChem CID12840196
Molecular FormulaC6H13ClO2S2
Molecular Weight216.75 g/mol
Exact Mass216.00
IUPAC Name1-chloro-1-propylsulfonylsulfanylpropane
SMILESCCCS(=O)(=O)SC(Cl)CC
InChIInChI=1S/C6H13ClO2S2/c1-3-5-11(8,9)10-6(7)4-2/h6H,3-5H2,1-2H3
InChIKeyYXGMZMRIDINDEG-UHFFFAOYSA-N
XLogP2.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.75
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-propylsulfonylsulfanylpropane?
The IUPAC name of 1-chloro-1-propylsulfonylsulfanylpropane (CID 12840196) is 1-chloro-1-propylsulfonylsulfanylpropane.
What is the SMILES notation for 1-chloro-1-propylsulfonylsulfanylpropane?
The canonical SMILES for 1-chloro-1-propylsulfonylsulfanylpropane is CCCS(=O)(=O)SC(Cl)CC.
What is the InChIKey of 1-chloro-1-propylsulfonylsulfanylpropane?
The InChIKey is YXGMZMRIDINDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO2S2/c1-3-5-11(8,9)10-6(7)4-2/h6H,3-5H2,1-2H3.
What are the key properties of 1-chloro-1-propylsulfonylsulfanylpropane?
1-chloro-1-propylsulfonylsulfanylpropane has a molecular weight of 216.75 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-propylsulfonylsulfanylpropane is sourced from PubChem (CID 12840196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).