(2-methyl-1-oxopropan-2-yl) thiohypochlorite

C4H7ClOS — CID 12580446

IUPAC(2-methyl-1-oxopropan-2-yl) thiohypochlorite
SMILESCC(C)(C=O)SCl
InChIInChI=1S/C4H7ClOS/c1-4(2,3-6)7-5/h3H,1-2H3
InChIKeyPDXJYAGDICXHAQ-UHFFFAOYSA-N
MW138.62 g/mol
LogP1.85
Rot. Bonds2

About (2-methyl-1-oxopropan-2-yl) thiohypochlorite

(2-methyl-1-oxopropan-2-yl) thiohypochlorite (PubChem CID 12580446) has the molecular formula C4H7ClOS and a molecular weight of 138.62 g/mol. Its IUPAC name is (2-methyl-1-oxopropan-2-yl) thiohypochlorite.

Molecular Properties

Compound Name(2-methyl-1-oxopropan-2-yl) thiohypochlorite
PubChem CID12580446
Molecular FormulaC4H7ClOS
Molecular Weight138.62 g/mol
Exact Mass137.99
IUPAC Name(2-methyl-1-oxopropan-2-yl) thiohypochlorite
SMILESCC(C)(C=O)SCl
InChIInChI=1S/C4H7ClOS/c1-4(2,3-6)7-5/h3H,1-2H3
InChIKeyPDXJYAGDICXHAQ-UHFFFAOYSA-N
XLogP1.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.62
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-oxopropan-2-yl) thiohypochlorite?
The IUPAC name of (2-methyl-1-oxopropan-2-yl) thiohypochlorite (CID 12580446) is (2-methyl-1-oxopropan-2-yl) thiohypochlorite.
What is the SMILES notation for (2-methyl-1-oxopropan-2-yl) thiohypochlorite?
The canonical SMILES for (2-methyl-1-oxopropan-2-yl) thiohypochlorite is CC(C)(C=O)SCl.
What is the InChIKey of (2-methyl-1-oxopropan-2-yl) thiohypochlorite?
The InChIKey is PDXJYAGDICXHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClOS/c1-4(2,3-6)7-5/h3H,1-2H3.
What are the key properties of (2-methyl-1-oxopropan-2-yl) thiohypochlorite?
(2-methyl-1-oxopropan-2-yl) thiohypochlorite has a molecular weight of 138.62 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-oxopropan-2-yl) thiohypochlorite is sourced from PubChem (CID 12580446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).