1-tert-butylsulfanylsulfonylcyclopenta-1,3-diene

C9H14O2S2 — CID 162397855

IUPAC1-tert-butylsulfanylsulfonylcyclopenta-1,3-diene
SMILESCC(C)(C)SS(=O)(=O)C1=CC=CC1
InChIInChI=1S/C9H14O2S2/c1-9(2,3)12-13(10,11)8-6-4-5-7-8/h4-6H,7H2,1-3H3
InChIKeyIQEPVDLSWWQQKU-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.69
Rot. Bonds2

About 1-tert-butylsulfanylsulfonylcyclopenta-1,3-diene

1-tert-butylsulfanylsulfonylcyclopenta-1,3-diene (PubChem CID 162397855) has the molecular formula C9H14O2S2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-tert-butylsulfanylsulfonylcyclopenta-1,3-diene.

Molecular Properties

Compound Name1-tert-butylsulfanylsulfonylcyclopenta-1,3-diene
PubChem CID162397855
Molecular FormulaC9H14O2S2
Molecular Weight218.34 g/mol
Exact Mass218.04
IUPAC Name1-tert-butylsulfanylsulfonylcyclopenta-1,3-diene
SMILESCC(C)(C)SS(=O)(=O)C1=CC=CC1
InChIInChI=1S/C9H14O2S2/c1-9(2,3)12-13(10,11)8-6-4-5-7-8/h4-6H,7H2,1-3H3
InChIKeyIQEPVDLSWWQQKU-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 1-tert-butylsulfanylsulfonylcyclopenta-1,3-diene?
The IUPAC name of 1-tert-butylsulfanylsulfonylcyclopenta-1,3-diene (CID 162397855) is 1-tert-butylsulfanylsulfonylcyclopenta-1,3-diene.
What is the SMILES notation for 1-tert-butylsulfanylsulfonylcyclopenta-1,3-diene?
The canonical SMILES for 1-tert-butylsulfanylsulfonylcyclopenta-1,3-diene is CC(C)(C)SS(=O)(=O)C1=CC=CC1.
What is the InChIKey of 1-tert-butylsulfanylsulfonylcyclopenta-1,3-diene?
The InChIKey is IQEPVDLSWWQQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S2/c1-9(2,3)12-13(10,11)8-6-4-5-7-8/h4-6H,7H2,1-3H3.
What are the key properties of 1-tert-butylsulfanylsulfonylcyclopenta-1,3-diene?
1-tert-butylsulfanylsulfonylcyclopenta-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 1-tert-butylsulfanylsulfonylcyclopenta-1,3-diene is sourced from PubChem (CID 162397855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).