5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione

C9H6ClNOS — CID 22425597

IUPAC5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione
SMILESS=c1[nH]cc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C9H6ClNOS/c10-7-3-1-2-6(4-7)8-5-11-9(13)12-8/h1-5H,(H,11,13)
InChIKeyDYPSTOZOKMXPCE-UHFFFAOYSA-N
MW211.67 g/mol
LogP3.66
Rot. Bonds1

About 5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione

5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione (PubChem CID 22425597) has the molecular formula C9H6ClNOS and a molecular weight of 211.67 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione
PubChem CID22425597
Molecular FormulaC9H6ClNOS
Molecular Weight211.67 g/mol
Exact Mass210.99
IUPAC Name5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione
SMILESS=c1[nH]cc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C9H6ClNOS/c10-7-3-1-2-6(4-7)8-5-11-9(13)12-8/h1-5H,(H,11,13)
InChIKeyDYPSTOZOKMXPCE-UHFFFAOYSA-N
XLogP3.66
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-chlorophenyl)phenyl]-3H-1,3-oxazole-2-thione
CID 21408628
5-(3-chlorophenyl)-2,3-dimethylfuran
CID 90397375
5-(3-chlorophenyl)-2-methyl-1H-pyrazol-3-one
CID 118542407
6-chloro-2-(3-chlorophenyl)-1-benzofuran
CID 134273119
5-(3-chlorophenyl)-2-methylfuran-3-carbaldehyde
CID 87480512
4-(3-chlorophenyl)-1H-pyrrol-2-amine
CID 117222858
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19287907
3-chloro-2-(3-chlorophenyl)-1H-pyrrole
CID 175142678
[5-(3-chlorophenyl)furan-2-yl] acetate
CID 174501169
6-(3-chlorophenyl)-4-methylsulfonylpyran-2-one
CID 14995779
2-(3-chlorophenyl)-5-[methoxy-(4-methylphenyl)methyl]furan
CID 101452780
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369930

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione?
The IUPAC name of 5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione (CID 22425597) is 5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione?
The canonical SMILES for 5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione is S=c1[nH]cc(-c2cccc(Cl)c2)o1.
What is the InChIKey of 5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione?
The InChIKey is DYPSTOZOKMXPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNOS/c10-7-3-1-2-6(4-7)8-5-11-9(13)12-8/h1-5H,(H,11,13).
What are the key properties of 5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione?
5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione has a molecular weight of 211.67 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 22425597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).