[butyl(methylsulfonyl)amino] thiohypochlorite

C5H12ClNO2S2 — CID 12819412

IUPAC[butyl(methylsulfonyl)amino] thiohypochlorite
SMILESCCCCN(SCl)S(C)(=O)=O
InChIInChI=1S/C5H12ClNO2S2/c1-3-4-5-7(10-6)11(2,8)9/h3-5H2,1-2H3
InChIKeyUWMIMTPCGGNIDY-UHFFFAOYSA-N
MW217.74 g/mol
LogP1.85
Rot. Bonds5

About [butyl(methylsulfonyl)amino] thiohypochlorite

[butyl(methylsulfonyl)amino] thiohypochlorite (PubChem CID 12819412) has the molecular formula C5H12ClNO2S2 and a molecular weight of 217.74 g/mol. Its IUPAC name is [butyl(methylsulfonyl)amino] thiohypochlorite.

Molecular Properties

Compound Name[butyl(methylsulfonyl)amino] thiohypochlorite
PubChem CID12819412
Molecular FormulaC5H12ClNO2S2
Molecular Weight217.74 g/mol
Exact Mass217.00
IUPAC Name[butyl(methylsulfonyl)amino] thiohypochlorite
SMILESCCCCN(SCl)S(C)(=O)=O
InChIInChI=1S/C5H12ClNO2S2/c1-3-4-5-7(10-6)11(2,8)9/h3-5H2,1-2H3
InChIKeyUWMIMTPCGGNIDY-UHFFFAOYSA-N
XLogP1.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.74
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [butyl(methylsulfonyl)amino] thiohypochlorite?
The IUPAC name of [butyl(methylsulfonyl)amino] thiohypochlorite (CID 12819412) is [butyl(methylsulfonyl)amino] thiohypochlorite.
What is the SMILES notation for [butyl(methylsulfonyl)amino] thiohypochlorite?
The canonical SMILES for [butyl(methylsulfonyl)amino] thiohypochlorite is CCCCN(SCl)S(C)(=O)=O.
What is the InChIKey of [butyl(methylsulfonyl)amino] thiohypochlorite?
The InChIKey is UWMIMTPCGGNIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClNO2S2/c1-3-4-5-7(10-6)11(2,8)9/h3-5H2,1-2H3.
What are the key properties of [butyl(methylsulfonyl)amino] thiohypochlorite?
[butyl(methylsulfonyl)amino] thiohypochlorite has a molecular weight of 217.74 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(methylsulfonyl)amino] thiohypochlorite is sourced from PubChem (CID 12819412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).