2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one

C11H20N2O2S2 — CID 142955339

IUPAC2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one
SMILESCCN(CC)[C@H](S)SCC1=NC(C)(C)C(=O)O1
InChIInChI=1S/C11H20N2O2S2/c1-5-13(6-2)10(16)17-7-8-12-11(3,4)9(14)15-8/h10,16H,5-7H2,1-4H3/t10-/m1/s1
InChIKeyLBONPUDFXDICLM-SNVBAGLBSA-N
MW276.43 g/mol
LogP2.01
Rot. Bonds6

About 2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one

2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one (PubChem CID 142955339) has the molecular formula C11H20N2O2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one
PubChem CID142955339
Molecular FormulaC11H20N2O2S2
Molecular Weight276.43 g/mol
Exact Mass276.10
IUPAC Name2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one
SMILESCCN(CC)[C@H](S)SCC1=NC(C)(C)C(=O)O1
InChIInChI=1S/C11H20N2O2S2/c1-5-13(6-2)10(16)17-7-8-12-11(3,4)9(14)15-8/h10,16H,5-7H2,1-4H3/t10-/m1/s1
InChIKeyLBONPUDFXDICLM-SNVBAGLBSA-N
XLogP2.01
TPSA41.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate
CID 20732710
(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid
CID 141100060
2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one
CID 19881979
sodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate
CID 160963772
(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate
CID 20782780
potassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate
CID 161322525
2-[(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,4-dimethyl-1,3-oxazol-5-one
CID 20612585
4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-one
CID 22016104
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
[(E)-2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethenyl]-trimethylazanium
CID 10058539
2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate
CID 20505705

Frequently Asked Questions

What is the IUPAC name of 2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one?
The IUPAC name of 2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one (CID 142955339) is 2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one.
What is the SMILES notation for 2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one?
The canonical SMILES for 2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one is CCN(CC)[C@H](S)SCC1=NC(C)(C)C(=O)O1.
What is the InChIKey of 2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one?
The InChIKey is LBONPUDFXDICLM-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H20N2O2S2/c1-5-13(6-2)10(16)17-7-8-12-11(3,4)9(14)15-8/h10,16H,5-7H2,1-4H3/t10-/m1/s1.
What are the key properties of 2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one?
2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one has a molecular weight of 276.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one is sourced from PubChem (CID 142955339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).