2-phenyl-1,3-oxazolidine-4-carbothialdehyde

C10H11NOS — CID 141379634

IUPAC2-phenyl-1,3-oxazolidine-4-carbothialdehyde
SMILESS=CC1COC(c2ccccc2)N1
InChIInChI=1S/C10H11NOS/c13-7-9-6-12-10(11-9)8-4-2-1-3-5-8/h1-5,7,9-11H,6H2
InChIKeyVXJDAWAHYMZRKN-UHFFFAOYSA-N
MW193.27 g/mol
LogP1.67
Rot. Bonds2

About 2-phenyl-1,3-oxazolidine-4-carbothialdehyde

2-phenyl-1,3-oxazolidine-4-carbothialdehyde (PubChem CID 141379634) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-phenyl-1,3-oxazolidine-4-carbothialdehyde.

Molecular Properties

Compound Name2-phenyl-1,3-oxazolidine-4-carbothialdehyde
PubChem CID141379634
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name2-phenyl-1,3-oxazolidine-4-carbothialdehyde
SMILESS=CC1COC(c2ccccc2)N1
InChIInChI=1S/C10H11NOS/c13-7-9-6-12-10(11-9)8-4-2-1-3-5-8/h1-5,7,9-11H,6H2
InChIKeyVXJDAWAHYMZRKN-UHFFFAOYSA-N
XLogP1.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2R,4S)-2-(4-chlorophenyl)-1,3-oxazolidin-4-yl]-phenylmethanol
CID 100914739
2-phenyl-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine
CID 571843
phenyl-(2-phenyl-1,3-oxazolidin-4-yl)methanone
CID 67120589
6-phenylpiperidine-2-carbothialdehyde
CID 174443959
3-phenyloxaziridine
CID 18523120
2-phenyloxirane
CID 7276
(3S)-3-phenyloxaziridine
CID 143593965
(3S,4aS,7S,8aS)-3,7-diphenyl-2,3,4,4a,6,7,8,8a-octahydro-[1,4]oxazino[3,2-b][1,4]oxazine
CID 102169361
(2-methoxyphenyl)-(2-phenyl-1,3-oxazolidin-4-yl)methanone
CID 67120390
ethane;2-phenyloxirane
CID 54171856
(4S)-4-phenyl-1,3-oxazolidine
CID 54050063
(1R,2R,4S,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
CID 14202267

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3-oxazolidine-4-carbothialdehyde?
The IUPAC name of 2-phenyl-1,3-oxazolidine-4-carbothialdehyde (CID 141379634) is 2-phenyl-1,3-oxazolidine-4-carbothialdehyde.
What is the SMILES notation for 2-phenyl-1,3-oxazolidine-4-carbothialdehyde?
The canonical SMILES for 2-phenyl-1,3-oxazolidine-4-carbothialdehyde is S=CC1COC(c2ccccc2)N1.
What is the InChIKey of 2-phenyl-1,3-oxazolidine-4-carbothialdehyde?
The InChIKey is VXJDAWAHYMZRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c13-7-9-6-12-10(11-9)8-4-2-1-3-5-8/h1-5,7,9-11H,6H2.
What are the key properties of 2-phenyl-1,3-oxazolidine-4-carbothialdehyde?
2-phenyl-1,3-oxazolidine-4-carbothialdehyde has a molecular weight of 193.27 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3-oxazolidine-4-carbothialdehyde is sourced from PubChem (CID 141379634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).