2-tert-butylsulfonylsulfanylcyclopenta-1,3-diene

C9H14O2S2 — CID 162397758

IUPAC2-tert-butylsulfonylsulfanylcyclopenta-1,3-diene
SMILESCC(C)(C)S(=O)(=O)SC1=CCC=C1
InChIInChI=1S/C9H14O2S2/c1-9(2,3)13(10,11)12-8-6-4-5-7-8/h4,6-7H,5H2,1-3H3
InChIKeyHJQMBWGAEJSYFS-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.69
Rot. Bonds2

About 2-tert-butylsulfonylsulfanylcyclopenta-1,3-diene

2-tert-butylsulfonylsulfanylcyclopenta-1,3-diene (PubChem CID 162397758) has the molecular formula C9H14O2S2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 2-tert-butylsulfonylsulfanylcyclopenta-1,3-diene.

Molecular Properties

Compound Name2-tert-butylsulfonylsulfanylcyclopenta-1,3-diene
PubChem CID162397758
Molecular FormulaC9H14O2S2
Molecular Weight218.34 g/mol
Exact Mass218.04
IUPAC Name2-tert-butylsulfonylsulfanylcyclopenta-1,3-diene
SMILESCC(C)(C)S(=O)(=O)SC1=CCC=C1
InChIInChI=1S/C9H14O2S2/c1-9(2,3)13(10,11)12-8-6-4-5-7-8/h4,6-7H,5H2,1-3H3
InChIKeyHJQMBWGAEJSYFS-UHFFFAOYSA-N
XLogP2.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.69
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 2-tert-butylsulfonylsulfanylcyclopenta-1,3-diene?
The IUPAC name of 2-tert-butylsulfonylsulfanylcyclopenta-1,3-diene (CID 162397758) is 2-tert-butylsulfonylsulfanylcyclopenta-1,3-diene.
What is the SMILES notation for 2-tert-butylsulfonylsulfanylcyclopenta-1,3-diene?
The canonical SMILES for 2-tert-butylsulfonylsulfanylcyclopenta-1,3-diene is CC(C)(C)S(=O)(=O)SC1=CCC=C1.
What is the InChIKey of 2-tert-butylsulfonylsulfanylcyclopenta-1,3-diene?
The InChIKey is HJQMBWGAEJSYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S2/c1-9(2,3)13(10,11)12-8-6-4-5-7-8/h4,6-7H,5H2,1-3H3.
What are the key properties of 2-tert-butylsulfonylsulfanylcyclopenta-1,3-diene?
2-tert-butylsulfonylsulfanylcyclopenta-1,3-diene has a molecular weight of 218.34 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonylsulfanylcyclopenta-1,3-diene is sourced from PubChem (CID 162397758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).