4-(chloromethyl)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfinamide

C9H6ClF2N3OS2 — CID 145285383

IUPAC4-(chloromethyl)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfinamide
SMILESO=S(Nc1ncns1)c1cc(F)c(CCl)cc1F
InChIInChI=1S/C9H6ClF2N3OS2/c10-3-5-1-7(12)8(2-6(5)11)18(16)15-9-13-4-14-17-9/h1-2,4H,3H2,(H,13,14,15)
InChIKeyVMOSAEFOLUDAFE-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.69
Rot. Bonds4

About 4-(chloromethyl)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfinamide

4-(chloromethyl)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfinamide (PubChem CID 145285383) has the molecular formula C9H6ClF2N3OS2 and a molecular weight of 309.75 g/mol. Its IUPAC name is 4-(chloromethyl)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfinamide.

Molecular Properties

Compound Name4-(chloromethyl)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfinamide
PubChem CID145285383
Molecular FormulaC9H6ClF2N3OS2
Molecular Weight309.75 g/mol
Exact Mass308.96
IUPAC Name4-(chloromethyl)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfinamide
SMILESO=S(Nc1ncns1)c1cc(F)c(CCl)cc1F
InChIInChI=1S/C9H6ClF2N3OS2/c10-3-5-1-7(12)8(2-6(5)11)18(16)15-9-13-4-14-17-9/h1-2,4H,3H2,(H,13,14,15)
InChIKeyVMOSAEFOLUDAFE-UHFFFAOYSA-N
XLogP2.69
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfinamide?
The IUPAC name of 4-(chloromethyl)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfinamide (CID 145285383) is 4-(chloromethyl)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfinamide.
What is the SMILES notation for 4-(chloromethyl)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfinamide?
The canonical SMILES for 4-(chloromethyl)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfinamide is O=S(Nc1ncns1)c1cc(F)c(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfinamide?
The InChIKey is VMOSAEFOLUDAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2N3OS2/c10-3-5-1-7(12)8(2-6(5)11)18(16)15-9-13-4-14-17-9/h1-2,4H,3H2,(H,13,14,15).
What are the key properties of 4-(chloromethyl)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfinamide?
4-(chloromethyl)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfinamide has a molecular weight of 309.75 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfinamide is sourced from PubChem (CID 145285383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).