3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride

C6H5ClO2S2 — CID 87631231

IUPAC3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CC(=S)CC=C1
InChIInChI=1S/C6H5ClO2S2/c7-11(8,9)6-3-1-2-5(10)4-6/h1,3-4H,2H2
InChIKeyOKEDRCFGALARMU-UHFFFAOYSA-N
MW208.69 g/mol
LogP1.77
Rot. Bonds1

About 3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride

3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride (PubChem CID 87631231) has the molecular formula C6H5ClO2S2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride
PubChem CID87631231
Molecular FormulaC6H5ClO2S2
Molecular Weight208.69 g/mol
Exact Mass207.94
IUPAC Name3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CC(=S)CC=C1
InChIInChI=1S/C6H5ClO2S2/c7-11(8,9)6-3-1-2-5(10)4-6/h1,3-4H,2H2
InChIKeyOKEDRCFGALARMU-UHFFFAOYSA-N
XLogP1.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride?
The IUPAC name of 3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride (CID 87631231) is 3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride.
What is the SMILES notation for 3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride?
The canonical SMILES for 3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride is O=S(=O)(Cl)C1=CC(=S)CC=C1.
What is the InChIKey of 3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride?
The InChIKey is OKEDRCFGALARMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO2S2/c7-11(8,9)6-3-1-2-5(10)4-6/h1,3-4H,2H2.
What are the key properties of 3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride?
3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride has a molecular weight of 208.69 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride is sourced from PubChem (CID 87631231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).