[(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate

C10H17NO2S2 — CID 94870764

IUPAC[(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H]1C[C@@H](C)OC1=O
InChIInChI=1S/C10H17NO2S2/c1-4-11(5-2)10(14)15-8-6-7(3)13-9(8)12/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyLWYQSYPRAPNDIA-SFYZADRCSA-N
MW247.38 g/mol
LogP2.05
Rot. Bonds3

About [(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate

[(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate (PubChem CID 94870764) has the molecular formula C10H17NO2S2 and a molecular weight of 247.38 g/mol. Its IUPAC name is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate
PubChem CID94870764
Molecular FormulaC10H17NO2S2
Molecular Weight247.38 g/mol
Exact Mass247.07
IUPAC Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H]1C[C@@H](C)OC1=O
InChIInChI=1S/C10H17NO2S2/c1-4-11(5-2)10(14)15-8-6-7(3)13-9(8)12/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyLWYQSYPRAPNDIA-SFYZADRCSA-N
XLogP2.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate (CID 94870764) is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@H]1C[C@@H](C)OC1=O.
What is the InChIKey of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate?
The InChIKey is LWYQSYPRAPNDIA-SFYZADRCSA-N. The full InChI is InChI=1S/C10H17NO2S2/c1-4-11(5-2)10(14)15-8-6-7(3)13-9(8)12/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate?
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate has a molecular weight of 247.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 94870764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).