2-(1,2-oxazol-3-yl)ethanethioyl chloride

C5H4ClNOS — CID 21326225

IUPAC2-(1,2-oxazol-3-yl)ethanethioyl chloride
SMILESS=C(Cl)Cc1ccon1
InChIInChI=1S/C5H4ClNOS/c6-5(9)3-4-1-2-8-7-4/h1-2H,3H2
InChIKeyUIGFPRNAOMKMKL-UHFFFAOYSA-N
MW161.61 g/mol
LogP1.78
Rot. Bonds2

About 2-(1,2-oxazol-3-yl)ethanethioyl chloride

2-(1,2-oxazol-3-yl)ethanethioyl chloride (PubChem CID 21326225) has the molecular formula C5H4ClNOS and a molecular weight of 161.61 g/mol. Its IUPAC name is 2-(1,2-oxazol-3-yl)ethanethioyl chloride.

Molecular Properties

Compound Name2-(1,2-oxazol-3-yl)ethanethioyl chloride
PubChem CID21326225
Molecular FormulaC5H4ClNOS
Molecular Weight161.61 g/mol
Exact Mass160.97
IUPAC Name2-(1,2-oxazol-3-yl)ethanethioyl chloride
SMILESS=C(Cl)Cc1ccon1
InChIInChI=1S/C5H4ClNOS/c6-5(9)3-4-1-2-8-7-4/h1-2H,3H2
InChIKeyUIGFPRNAOMKMKL-UHFFFAOYSA-N
XLogP1.78
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.61
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Chloromethyl)-1,2-oxazole
CID 4913025
2-(1,2-Oxazol-3-yl)acetonitrile
CID 14765771
3-Ethyl-1,2-oxazole
CID 12529300
3-(1-Chloroethyl)isoxazole
CID 20284567
2-Chloro-1-(1,2-oxazol-3-yl)ethan-1-one
CID 45080713
3-(2-Bromoethyl)-1,2-oxazole
CID 140225074
Propylisoxazole
CID 12428067
3-(3-Chloropropyl)-1,2-oxazole
CID 134983870
3-(1,2,2,2-Tetrafluoroethyl)-1,2-oxazole
CID 14341551
3-(2-Fluoroethyl)-1,2-oxazole
CID 123241239
3-(2,2,2-Trifluoroethyl)-1,2-oxazole
CID 159003796
3-(2,2-Difluoroethyl)-1,2-oxazole
CID 172214765

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-oxazol-3-yl)ethanethioyl chloride?
The IUPAC name of 2-(1,2-oxazol-3-yl)ethanethioyl chloride (CID 21326225) is 2-(1,2-oxazol-3-yl)ethanethioyl chloride.
What is the SMILES notation for 2-(1,2-oxazol-3-yl)ethanethioyl chloride?
The canonical SMILES for 2-(1,2-oxazol-3-yl)ethanethioyl chloride is S=C(Cl)Cc1ccon1.
What is the InChIKey of 2-(1,2-oxazol-3-yl)ethanethioyl chloride?
The InChIKey is UIGFPRNAOMKMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNOS/c6-5(9)3-4-1-2-8-7-4/h1-2H,3H2.
What are the key properties of 2-(1,2-oxazol-3-yl)ethanethioyl chloride?
2-(1,2-oxazol-3-yl)ethanethioyl chloride has a molecular weight of 161.61 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-oxazol-3-yl)ethanethioyl chloride is sourced from PubChem (CID 21326225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).