2,4-dioxopentan-3-yl N-methylcarbamodithioate

C7H11NO2S2 — CID 139215593

IUPAC2,4-dioxopentan-3-yl N-methylcarbamodithioate
SMILESCNC(=S)SC(C(C)=O)C(C)=O
InChIInChI=1S/C7H11NO2S2/c1-4(9)6(5(2)10)12-7(11)8-3/h6H,1-3H3,(H,8,11)
InChIKeyMWDNKLQCJHDGRL-UHFFFAOYSA-N
MW205.30 g/mol
LogP0.77
Rot. Bonds3

About 2,4-dioxopentan-3-yl N-methylcarbamodithioate

2,4-dioxopentan-3-yl N-methylcarbamodithioate (PubChem CID 139215593) has the molecular formula C7H11NO2S2 and a molecular weight of 205.30 g/mol. Its IUPAC name is 2,4-dioxopentan-3-yl N-methylcarbamodithioate.

Molecular Properties

Compound Name2,4-dioxopentan-3-yl N-methylcarbamodithioate
PubChem CID139215593
Molecular FormulaC7H11NO2S2
Molecular Weight205.30 g/mol
Exact Mass205.02
IUPAC Name2,4-dioxopentan-3-yl N-methylcarbamodithioate
SMILESCNC(=S)SC(C(C)=O)C(C)=O
InChIInChI=1S/C7H11NO2S2/c1-4(9)6(5(2)10)12-7(11)8-3/h6H,1-3H3,(H,8,11)
InChIKeyMWDNKLQCJHDGRL-UHFFFAOYSA-N
XLogP0.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methylcarbamodithioate
CID 11744961
bismuthane;methyl N-methylcarbamodithioate
CID 174491363
potassium;hydride;methyl N-methylcarbamodithioate
CID 175243197
propan-2-one;sulfur monoxide
CID 21387950
[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]azanium chloride
CID 10654979
methane;N-methylacetamide
CID 169425645
N-methylethanethioamide;hydroiodide
CID 74891920
bis(N-methylacetamide);propan-2-one
CID 158104043
CID 159040973
CID 159040973
3-ethanethioylpentane-2,4-dione
CID 23346848
(2R)-2-chloro-N-methyl-3-oxobutanamide
CID 6999875
2-ethylsulfanyl-N-hydroxy-3-oxobutanamide
CID 130031397

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxopentan-3-yl N-methylcarbamodithioate?
The IUPAC name of 2,4-dioxopentan-3-yl N-methylcarbamodithioate (CID 139215593) is 2,4-dioxopentan-3-yl N-methylcarbamodithioate.
What is the SMILES notation for 2,4-dioxopentan-3-yl N-methylcarbamodithioate?
The canonical SMILES for 2,4-dioxopentan-3-yl N-methylcarbamodithioate is CNC(=S)SC(C(C)=O)C(C)=O.
What is the InChIKey of 2,4-dioxopentan-3-yl N-methylcarbamodithioate?
The InChIKey is MWDNKLQCJHDGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S2/c1-4(9)6(5(2)10)12-7(11)8-3/h6H,1-3H3,(H,8,11).
What are the key properties of 2,4-dioxopentan-3-yl N-methylcarbamodithioate?
2,4-dioxopentan-3-yl N-methylcarbamodithioate has a molecular weight of 205.30 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxopentan-3-yl N-methylcarbamodithioate is sourced from PubChem (CID 139215593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).