2,6-dichloro-N-sulfidobenzonitrilium

C7H3Cl2NS — CID 135050901

IUPAC2,6-dichloro-N-sulfidobenzonitrilium
SMILES[S-][N+]#Cc1c(Cl)cccc1Cl
InChIInChI=1S/C7H3Cl2NS/c8-6-2-1-3-7(9)5(6)4-10-11/h1-3H
InChIKeyKFQOIRNFRNYLSC-UHFFFAOYSA-N
MW204.08 g/mol
LogP3.14
Rot. Bonds

About 2,6-dichloro-N-sulfidobenzonitrilium

2,6-dichloro-N-sulfidobenzonitrilium (PubChem CID 135050901) has the molecular formula C7H3Cl2NS and a molecular weight of 204.08 g/mol. Its IUPAC name is 2,6-dichloro-N-sulfidobenzonitrilium.

Molecular Properties

Compound Name2,6-dichloro-N-sulfidobenzonitrilium
PubChem CID135050901
Molecular FormulaC7H3Cl2NS
Molecular Weight204.08 g/mol
Exact Mass202.94
IUPAC Name2,6-dichloro-N-sulfidobenzonitrilium
SMILES[S-][N+]#Cc1c(Cl)cccc1Cl
InChIInChI=1S/C7H3Cl2NS/c8-6-2-1-3-7(9)5(6)4-10-11/h1-3H
InChIKeyKFQOIRNFRNYLSC-UHFFFAOYSA-N
XLogP3.14
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.08
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-sulfidobenzonitrilium?
The IUPAC name of 2,6-dichloro-N-sulfidobenzonitrilium (CID 135050901) is 2,6-dichloro-N-sulfidobenzonitrilium.
What is the SMILES notation for 2,6-dichloro-N-sulfidobenzonitrilium?
The canonical SMILES for 2,6-dichloro-N-sulfidobenzonitrilium is [S-][N+]#Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-sulfidobenzonitrilium?
The InChIKey is KFQOIRNFRNYLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2NS/c8-6-2-1-3-7(9)5(6)4-10-11/h1-3H.
What are the key properties of 2,6-dichloro-N-sulfidobenzonitrilium?
2,6-dichloro-N-sulfidobenzonitrilium has a molecular weight of 204.08 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-sulfidobenzonitrilium is sourced from PubChem (CID 135050901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).