(1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate

C6H9ClOS2 — CID 90981052

IUPAC(1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate
SMILESCC(=S)SC(C)(C)C(=O)Cl
InChIInChI=1S/C6H9ClOS2/c1-4(9)10-6(2,3)5(7)8/h1-3H3
InChIKeyHRYGTAWEUAKXER-UHFFFAOYSA-N
MW196.72 g/mol
LogP2.61
Rot. Bonds2

About (1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate

(1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate (PubChem CID 90981052) has the molecular formula C6H9ClOS2 and a molecular weight of 196.72 g/mol. Its IUPAC name is (1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate.

Molecular Properties

Compound Name(1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate
PubChem CID90981052
Molecular FormulaC6H9ClOS2
Molecular Weight196.72 g/mol
Exact Mass195.98
IUPAC Name(1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate
SMILESCC(=S)SC(C)(C)C(=O)Cl
InChIInChI=1S/C6H9ClOS2/c1-4(9)10-6(2,3)5(7)8/h1-3H3
InChIKeyHRYGTAWEUAKXER-UHFFFAOYSA-N
XLogP2.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.72
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl ethanedithioate
CID 160870150
(1-chloro-2-methyl-1-oxopropan-2-yl)sulfanylmethanedithioic acid;3-methylthiirane-2-thione
CID 175064301
2,3-dimethylbut-2-enedioyl dichloride
CID 123868279
chloromethane;thiocarbonyl dichloride
CID 175090712
2,2-dimethyl-4-sulfanylidenepentan-3-one
CID 173024568
carbonochloridic acid;2-methylpropane-2-thiol
CID 21421000
2-methyl-2-pentylsulfanylpropanoyl chloride
CID 175608843
2-(3,5-dimethylphenyl)sulfanyl-2-methylpropanoyl chloride
CID 82041694
acetyl chloride;methane
CID 161264261
carbonochloridic acid;methanol
CID 159093381
bis(carbonochloridic acid);ethane
CID 175169391
carbonyl dichloride;propan-2-one
CID 161102507

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate?
The IUPAC name of (1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate (CID 90981052) is (1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate.
What is the SMILES notation for (1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate?
The canonical SMILES for (1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate is CC(=S)SC(C)(C)C(=O)Cl.
What is the InChIKey of (1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate?
The InChIKey is HRYGTAWEUAKXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClOS2/c1-4(9)10-6(2,3)5(7)8/h1-3H3.
What are the key properties of (1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate?
(1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate has a molecular weight of 196.72 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate is sourced from PubChem (CID 90981052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).