3-(3,4-dichlorophenyl)-1,4,2-oxathiazine

C9H5Cl2NOS — CID 23194573

IUPAC3-(3,4-dichlorophenyl)-1,4,2-oxathiazine
SMILESClc1ccc(C2=NOC=CS2)cc1Cl
InChIInChI=1S/C9H5Cl2NOS/c10-7-2-1-6(5-8(7)11)9-12-13-3-4-14-9/h1-5H
InChIKeyNEJUCCHSADHTKY-UHFFFAOYSA-N
MW246.12 g/mol
LogP3.89
Rot. Bonds1

About 3-(3,4-dichlorophenyl)-1,4,2-oxathiazine

3-(3,4-dichlorophenyl)-1,4,2-oxathiazine (PubChem CID 23194573) has the molecular formula C9H5Cl2NOS and a molecular weight of 246.12 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1,4,2-oxathiazine.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1,4,2-oxathiazine
PubChem CID23194573
Molecular FormulaC9H5Cl2NOS
Molecular Weight246.12 g/mol
Exact Mass244.95
IUPAC Name3-(3,4-dichlorophenyl)-1,4,2-oxathiazine
SMILESClc1ccc(C2=NOC=CS2)cc1Cl
InChIInChI=1S/C9H5Cl2NOS/c10-7-2-1-6(5-8(7)11)9-12-13-3-4-14-9/h1-5H
InChIKeyNEJUCCHSADHTKY-UHFFFAOYSA-N
XLogP3.89
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.12
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1Z)-4-chloro-N-methoxybenzenecarboximidothioate
CID 12101755
methyl (1E)-4-chloro-N-methoxybenzenecarboximidothioate
CID 101736422
3-(2-Chlorophenyl)-5,6-dihydro-1,4,2-oxathiazine
CID 13577512
3-(4-Chlorophenyl)-5,6-dihydro-1,4,2-oxathiazine
CID 13577513
3-(3,4-Dichlorophenyl)-5,6-dihydro-1,4,2-oxathiazine
CID 13577518
3-(3-Chlorophenyl)-5,6-dihydro-1,4,2-oxathiazine
CID 13577521
3-(2,6-Dichlorophenyl)-5,6-dihydro-1,4,2-oxathiazine
CID 13577530
3-(3,5-Dichlorophenyl)-5,6-dihydro-1,4,2-oxathiazine
CID 13577534
3-(4-Chlorophenyl)-5,6-dihydro-4H-1,4lambda~4~,2-oxathiazin-4-one
CID 13577564
3-(3-Chlorophenyl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide
CID 13577583
3-(3,4-Dichlorophenyl)-5,6-dihydro-4H-1,4lambda~6~,2-oxathiazine-4,4-dione
CID 13577611
3-(4-Chlorophenyl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide
CID 13577612

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1,4,2-oxathiazine?
The IUPAC name of 3-(3,4-dichlorophenyl)-1,4,2-oxathiazine (CID 23194573) is 3-(3,4-dichlorophenyl)-1,4,2-oxathiazine.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1,4,2-oxathiazine?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1,4,2-oxathiazine is Clc1ccc(C2=NOC=CS2)cc1Cl.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1,4,2-oxathiazine?
The InChIKey is NEJUCCHSADHTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2NOS/c10-7-2-1-6(5-8(7)11)9-12-13-3-4-14-9/h1-5H.
What are the key properties of 3-(3,4-dichlorophenyl)-1,4,2-oxathiazine?
3-(3,4-dichlorophenyl)-1,4,2-oxathiazine has a molecular weight of 246.12 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1,4,2-oxathiazine is sourced from PubChem (CID 23194573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).