(4-isocyanophenyl)methyl thiohypochlorite

C8H6ClNS — CID 22894491

IUPAC(4-isocyanophenyl)methyl thiohypochlorite
SMILES[C-]#[N+]c1ccc(CSCl)cc1
InChIInChI=1S/C8H6ClNS/c1-10-8-4-2-7(3-5-8)6-11-9/h2-5H,6H2
InChIKeyRXOADSLEERQTOF-UHFFFAOYSA-N
MW183.66 g/mol
LogP3.62
Rot. Bonds2

About (4-isocyanophenyl)methyl thiohypochlorite

(4-isocyanophenyl)methyl thiohypochlorite (PubChem CID 22894491) has the molecular formula C8H6ClNS and a molecular weight of 183.66 g/mol. Its IUPAC name is (4-isocyanophenyl)methyl thiohypochlorite.

Molecular Properties

Compound Name(4-isocyanophenyl)methyl thiohypochlorite
PubChem CID22894491
Molecular FormulaC8H6ClNS
Molecular Weight183.66 g/mol
Exact Mass182.99
IUPAC Name(4-isocyanophenyl)methyl thiohypochlorite
SMILES[C-]#[N+]c1ccc(CSCl)cc1
InChIInChI=1S/C8H6ClNS/c1-10-8-4-2-7(3-5-8)6-11-9/h2-5H,6H2
InChIKeyRXOADSLEERQTOF-UHFFFAOYSA-N
XLogP3.62
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.66
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-isocyanophenyl)methyl thiohypochlorite?
The IUPAC name of (4-isocyanophenyl)methyl thiohypochlorite (CID 22894491) is (4-isocyanophenyl)methyl thiohypochlorite.
What is the SMILES notation for (4-isocyanophenyl)methyl thiohypochlorite?
The canonical SMILES for (4-isocyanophenyl)methyl thiohypochlorite is [C-]#[N+]c1ccc(CSCl)cc1.
What is the InChIKey of (4-isocyanophenyl)methyl thiohypochlorite?
The InChIKey is RXOADSLEERQTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNS/c1-10-8-4-2-7(3-5-8)6-11-9/h2-5H,6H2.
What are the key properties of (4-isocyanophenyl)methyl thiohypochlorite?
(4-isocyanophenyl)methyl thiohypochlorite has a molecular weight of 183.66 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyanophenyl)methyl thiohypochlorite is sourced from PubChem (CID 22894491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).