3-(4-chlorophenyl)-1,4,2-oxathiazol-5-imine

C8H5ClN2OS — CID 13103824

IUPAC3-(4-chlorophenyl)-1,4,2-oxathiazol-5-imine
SMILES[H]/N=c1\onc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C8H5ClN2OS/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4,10H/b10-8+
InChIKeyPTPACPXFEVQREJ-CSKARUKUSA-N
MW212.66 g/mol
LogP2.54
Rot. Bonds1

About 3-(4-chlorophenyl)-1,4,2-oxathiazol-5-imine

3-(4-chlorophenyl)-1,4,2-oxathiazol-5-imine (PubChem CID 13103824) has the molecular formula C8H5ClN2OS and a molecular weight of 212.66 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,4,2-oxathiazol-5-imine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,4,2-oxathiazol-5-imine
PubChem CID13103824
Molecular FormulaC8H5ClN2OS
Molecular Weight212.66 g/mol
Exact Mass211.98
IUPAC Name3-(4-chlorophenyl)-1,4,2-oxathiazol-5-imine
SMILES[H]/N=c1\onc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C8H5ClN2OS/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4,10H/b10-8+
InChIKeyPTPACPXFEVQREJ-CSKARUKUSA-N
XLogP2.54
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,4,2-oxathiazol-5-imine?
The IUPAC name of 3-(4-chlorophenyl)-1,4,2-oxathiazol-5-imine (CID 13103824) is 3-(4-chlorophenyl)-1,4,2-oxathiazol-5-imine.
What is the SMILES notation for 3-(4-chlorophenyl)-1,4,2-oxathiazol-5-imine?
The canonical SMILES for 3-(4-chlorophenyl)-1,4,2-oxathiazol-5-imine is [H]/N=c1\onc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 3-(4-chlorophenyl)-1,4,2-oxathiazol-5-imine?
The InChIKey is PTPACPXFEVQREJ-CSKARUKUSA-N. The full InChI is InChI=1S/C8H5ClN2OS/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4,10H/b10-8+.
What are the key properties of 3-(4-chlorophenyl)-1,4,2-oxathiazol-5-imine?
3-(4-chlorophenyl)-1,4,2-oxathiazol-5-imine has a molecular weight of 212.66 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,4,2-oxathiazol-5-imine is sourced from PubChem (CID 13103824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).