(5-oxo-2H-furan-3-yl)methyl N,N-diethylcarbamodithioate

C10H15NO2S2 — CID 54582734

IUPAC(5-oxo-2H-furan-3-yl)methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC1=CC(=O)OC1
InChIInChI=1S/C10H15NO2S2/c1-3-11(4-2)10(14)15-7-8-5-9(12)13-6-8/h5H,3-4,6-7H2,1-2H3
InChIKeyKBJNPXLBBWCNAZ-UHFFFAOYSA-N
MW245.37 g/mol
LogP1.83
Rot. Bonds4

About (5-oxo-2H-furan-3-yl)methyl N,N-diethylcarbamodithioate

(5-oxo-2H-furan-3-yl)methyl N,N-diethylcarbamodithioate (PubChem CID 54582734) has the molecular formula C10H15NO2S2 and a molecular weight of 245.37 g/mol. Its IUPAC name is (5-oxo-2H-furan-3-yl)methyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(5-oxo-2H-furan-3-yl)methyl N,N-diethylcarbamodithioate
PubChem CID54582734
Molecular FormulaC10H15NO2S2
Molecular Weight245.37 g/mol
Exact Mass245.05
IUPAC Name(5-oxo-2H-furan-3-yl)methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC1=CC(=O)OC1
InChIInChI=1S/C10H15NO2S2/c1-3-11(4-2)10(14)15-7-8-5-9(12)13-6-8/h5H,3-4,6-7H2,1-2H3
InChIKeyKBJNPXLBBWCNAZ-UHFFFAOYSA-N
XLogP1.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-ethenylphenyl)methyl N,N-diethylcarbamodithioate
CID 71350969
[4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate
CID 110005187
(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate
CID 20732710
(2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate
CID 100985282
2-phenylpropyl N,N-diethylcarbamodithioate
CID 150642296
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8681376
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate
CID 8819039
methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 30749999
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate
CID 8818136
(2-methyl-1,3-thiazol-4-yl)methyl N,N-diethylcarbamodithioate
CID 588965
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate
CID 94870764
3-(4-hydroxypentyl)-2H-furan-5-one
CID 175401766

Frequently Asked Questions

What is the IUPAC name of (5-oxo-2H-furan-3-yl)methyl N,N-diethylcarbamodithioate?
The IUPAC name of (5-oxo-2H-furan-3-yl)methyl N,N-diethylcarbamodithioate (CID 54582734) is (5-oxo-2H-furan-3-yl)methyl N,N-diethylcarbamodithioate.
What is the SMILES notation for (5-oxo-2H-furan-3-yl)methyl N,N-diethylcarbamodithioate?
The canonical SMILES for (5-oxo-2H-furan-3-yl)methyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC1=CC(=O)OC1.
What is the InChIKey of (5-oxo-2H-furan-3-yl)methyl N,N-diethylcarbamodithioate?
The InChIKey is KBJNPXLBBWCNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S2/c1-3-11(4-2)10(14)15-7-8-5-9(12)13-6-8/h5H,3-4,6-7H2,1-2H3.
What are the key properties of (5-oxo-2H-furan-3-yl)methyl N,N-diethylcarbamodithioate?
(5-oxo-2H-furan-3-yl)methyl N,N-diethylcarbamodithioate has a molecular weight of 245.37 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-2H-furan-3-yl)methyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 54582734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).