lithium (4R)-4-benzyl-4,5-dihydro-1,3-oxazole-2-thiolate

C10H10LiNOS — CID 42616064

IUPAClithium (4R)-4-benzyl-4,5-dihydro-1,3-oxazole-2-thiolate
SMILES[Li+].[S-]C1=N[C@H](Cc2ccccc2)CO1
InChIInChI=1S/C10H11NOS.Li/c13-10-11-9(7-12-10)6-8-4-2-1-3-5-8;/h1-5,9H,6-7H2,(H,11,13);/q;+1/p-1/t9-;/m1./s1
InChIKeyVJCCGHRYZIQOKV-SBSPUUFOSA-M
MW199.20 g/mol
LogP-1.47
Rot. Bonds2

About lithium (4R)-4-benzyl-4,5-dihydro-1,3-oxazole-2-thiolate

lithium (4R)-4-benzyl-4,5-dihydro-1,3-oxazole-2-thiolate (PubChem CID 42616064) has the molecular formula C10H10LiNOS and a molecular weight of 199.20 g/mol. Its IUPAC name is lithium (4R)-4-benzyl-4,5-dihydro-1,3-oxazole-2-thiolate.

Molecular Properties

Compound Namelithium (4R)-4-benzyl-4,5-dihydro-1,3-oxazole-2-thiolate
PubChem CID42616064
Molecular FormulaC10H10LiNOS
Molecular Weight199.20 g/mol
Exact Mass199.06
IUPAC Namelithium (4R)-4-benzyl-4,5-dihydro-1,3-oxazole-2-thiolate
SMILES[Li+].[S-]C1=N[C@H](Cc2ccccc2)CO1
InChIInChI=1S/C10H11NOS.Li/c13-10-11-9(7-12-10)6-8-4-2-1-3-5-8;/h1-5,9H,6-7H2,(H,11,13);/q;+1/p-1/t9-;/m1./s1
InChIKeyVJCCGHRYZIQOKV-SBSPUUFOSA-M
XLogP-1.47
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 5-1.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(S)-4-Benzyl-4,5-dihydrooxazol-2-amine
CID 54333224
1-Methoxy-3-phenylpropan-2-amine
CID 5106602
AG-H-02521
CID 5325154
(R)-4-Benzyl-4,5-dihydrooxazol-2-amine
CID 59323824
(4S)-4-Benzyl-2-(heptafluoropropyl)-4,5-dihydro-1,3-oxazole
CID 72942282
4-Benzyl-2-methyl-4,5-dihydro-1,3-oxazole
CID 4692621
(S)-1-Methoxy-3-phenylpropan-2-amine
CID 2794227
(4R)-2-methyl-4-phenyl-4,5-dihydro-1,3-oxazole
CID 10931742
(s)-4-Benzyl-2-oxazoline
CID 11094940
4-Phenyl-4,5-dihydro-1,3-oxazole
CID 12254975
(4R)-4-phenyl-2-oxazoline
CID 12254976
(R)-1-methoxy-3-phenylpropan-2-amine
CID 12510621

Frequently Asked Questions

What is the IUPAC name of lithium (4R)-4-benzyl-4,5-dihydro-1,3-oxazole-2-thiolate?
The IUPAC name of lithium (4R)-4-benzyl-4,5-dihydro-1,3-oxazole-2-thiolate (CID 42616064) is lithium (4R)-4-benzyl-4,5-dihydro-1,3-oxazole-2-thiolate.
What is the SMILES notation for lithium (4R)-4-benzyl-4,5-dihydro-1,3-oxazole-2-thiolate?
The canonical SMILES for lithium (4R)-4-benzyl-4,5-dihydro-1,3-oxazole-2-thiolate is [Li+].[S-]C1=N[C@H](Cc2ccccc2)CO1.
What is the InChIKey of lithium (4R)-4-benzyl-4,5-dihydro-1,3-oxazole-2-thiolate?
The InChIKey is VJCCGHRYZIQOKV-SBSPUUFOSA-M. The full InChI is InChI=1S/C10H11NOS.Li/c13-10-11-9(7-12-10)6-8-4-2-1-3-5-8;/h1-5,9H,6-7H2,(H,11,13);/q;+1/p-1/t9-;/m1./s1.
What are the key properties of lithium (4R)-4-benzyl-4,5-dihydro-1,3-oxazole-2-thiolate?
lithium (4R)-4-benzyl-4,5-dihydro-1,3-oxazole-2-thiolate has a molecular weight of 199.20 g/mol, XLogP of -1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (4R)-4-benzyl-4,5-dihydro-1,3-oxazole-2-thiolate is sourced from PubChem (CID 42616064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).