methyl 2-oxocyclopentane-1-carbodithioate

C7H10OS2 — CID 12777697

IUPACmethyl 2-oxocyclopentane-1-carbodithioate
SMILESCSC(=S)C1CCCC1=O
InChIInChI=1S/C7H10OS2/c1-10-7(9)5-3-2-4-6(5)8/h5H,2-4H2,1H3
InChIKeyXWYGOMILKZGOQM-UHFFFAOYSA-N
MW174.29 g/mol
LogP2.05
Rot. Bonds1

About methyl 2-oxocyclopentane-1-carbodithioate

methyl 2-oxocyclopentane-1-carbodithioate (PubChem CID 12777697) has the molecular formula C7H10OS2 and a molecular weight of 174.29 g/mol. Its IUPAC name is methyl 2-oxocyclopentane-1-carbodithioate.

Molecular Properties

Compound Namemethyl 2-oxocyclopentane-1-carbodithioate
PubChem CID12777697
Molecular FormulaC7H10OS2
Molecular Weight174.29 g/mol
Exact Mass174.02
IUPAC Namemethyl 2-oxocyclopentane-1-carbodithioate
SMILESCSC(=S)C1CCCC1=O
InChIInChI=1S/C7H10OS2/c1-10-7(9)5-3-2-4-6(5)8/h5H,2-4H2,1H3
InChIKeyXWYGOMILKZGOQM-UHFFFAOYSA-N
XLogP2.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[Bis(methylsulfanyl)methyl]cyclopentan-1-one
CID 13515901
3-Methyl-2-methylsulfanylcyclopentan-1-one
CID 12861274
2-(Methylthiomethyl)cyclopentan-1-one
CID 70257318
S-methyl cyclopentanecarbothioate
CID 87937935
3-Methyl-3-methylsulfanylcyclopentan-1-one
CID 59203496
Methyl 2-(3-oxocyclopentyl)ethanedithioate
CID 13512726
Methyl 3-methyl-5-oxohexanedithioate
CID 13512736
2,5-Bis(methylthiomethyl)cyclopentan-1-one
CID 129773470
2-Methyl-2-methylsulfanylcyclopentan-1-one;yttrium
CID 134860180
S-methyl 3-methyl-2-oxocyclopentane-1-carbothioate
CID 134917878
(2-Cyclopentyl-2-oxoethyl)-dimethylsulfanium
CID 17822149
1-Cyclopentyl-2-methylsulfanylethanone
CID 62692757

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxocyclopentane-1-carbodithioate?
The IUPAC name of methyl 2-oxocyclopentane-1-carbodithioate (CID 12777697) is methyl 2-oxocyclopentane-1-carbodithioate.
What is the SMILES notation for methyl 2-oxocyclopentane-1-carbodithioate?
The canonical SMILES for methyl 2-oxocyclopentane-1-carbodithioate is CSC(=S)C1CCCC1=O.
What is the InChIKey of methyl 2-oxocyclopentane-1-carbodithioate?
The InChIKey is XWYGOMILKZGOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS2/c1-10-7(9)5-3-2-4-6(5)8/h5H,2-4H2,1H3.
What are the key properties of methyl 2-oxocyclopentane-1-carbodithioate?
methyl 2-oxocyclopentane-1-carbodithioate has a molecular weight of 174.29 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxocyclopentane-1-carbodithioate is sourced from PubChem (CID 12777697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).