3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide

C6H6ClNO2S2 — CID 87665830

IUPAC3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESNS(=O)(=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C6H6ClNO2S2/c7-4-1-2-5(11)6(3-4)12(8,9)10/h1,3H,2H2,(H2,8,9,10)
InChIKeyJWKIGQLEQKBMOC-UHFFFAOYSA-N
MW223.71 g/mol
LogP1.06
Rot. Bonds1

About 3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide

3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (PubChem CID 87665830) has the molecular formula C6H6ClNO2S2 and a molecular weight of 223.71 g/mol. Its IUPAC name is 3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
PubChem CID87665830
Molecular FormulaC6H6ClNO2S2
Molecular Weight223.71 g/mol
Exact Mass222.95
IUPAC Name3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
SMILESNS(=O)(=O)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C6H6ClNO2S2/c7-4-1-2-5(11)6(3-4)12(8,9)10/h1,3H,2H2,(H2,8,9,10)
InChIKeyJWKIGQLEQKBMOC-UHFFFAOYSA-N
XLogP1.06
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.71
LogP ≤ 51.06
H-Bond Donors ≤ 51
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-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of 3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide (CID 87665830) is 3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for 3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for 3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is NS(=O)(=O)C1=CC(Cl)=CCC1=S.
What is the InChIKey of 3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is JWKIGQLEQKBMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2S2/c7-4-1-2-5(11)6(3-4)12(8,9)10/h1,3H,2H2,(H2,8,9,10).
What are the key properties of 3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide?
3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 223.71 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 87665830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).