3-bromo-5-(2-chlorocyclohexyl)sulfonyl-1,2,4-thiadiazole

C8H10BrClN2O2S2 — CID 44891168

IUPAC3-bromo-5-(2-chlorocyclohexyl)sulfonyl-1,2,4-thiadiazole
SMILESO=S(=O)(c1nc(Br)ns1)C1CCCCC1Cl
InChIInChI=1S/C8H10BrClN2O2S2/c9-7-11-8(15-12-7)16(13,14)6-4-2-1-3-5(6)10/h5-6H,1-4H2
InChIKeyPBXPVILTDIJDCR-UHFFFAOYSA-N
MW345.67 g/mol
LogP2.62
Rot. Bonds2

About 3-bromo-5-(2-chlorocyclohexyl)sulfonyl-1,2,4-thiadiazole

3-bromo-5-(2-chlorocyclohexyl)sulfonyl-1,2,4-thiadiazole (PubChem CID 44891168) has the molecular formula C8H10BrClN2O2S2 and a molecular weight of 345.67 g/mol. Its IUPAC name is 3-bromo-5-(2-chlorocyclohexyl)sulfonyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-bromo-5-(2-chlorocyclohexyl)sulfonyl-1,2,4-thiadiazole
PubChem CID44891168
Molecular FormulaC8H10BrClN2O2S2
Molecular Weight345.67 g/mol
Exact Mass343.91
IUPAC Name3-bromo-5-(2-chlorocyclohexyl)sulfonyl-1,2,4-thiadiazole
SMILESO=S(=O)(c1nc(Br)ns1)C1CCCCC1Cl
InChIInChI=1S/C8H10BrClN2O2S2/c9-7-11-8(15-12-7)16(13,14)6-4-2-1-3-5(6)10/h5-6H,1-4H2
InChIKeyPBXPVILTDIJDCR-UHFFFAOYSA-N
XLogP2.62
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.67
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-bromo-5-(2-chlorocyclohexyl)sulfonyl-1,2,4-thiadiazole?
The IUPAC name of 3-bromo-5-(2-chlorocyclohexyl)sulfonyl-1,2,4-thiadiazole (CID 44891168) is 3-bromo-5-(2-chlorocyclohexyl)sulfonyl-1,2,4-thiadiazole.
What is the SMILES notation for 3-bromo-5-(2-chlorocyclohexyl)sulfonyl-1,2,4-thiadiazole?
The canonical SMILES for 3-bromo-5-(2-chlorocyclohexyl)sulfonyl-1,2,4-thiadiazole is O=S(=O)(c1nc(Br)ns1)C1CCCCC1Cl.
What is the InChIKey of 3-bromo-5-(2-chlorocyclohexyl)sulfonyl-1,2,4-thiadiazole?
The InChIKey is PBXPVILTDIJDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrClN2O2S2/c9-7-11-8(15-12-7)16(13,14)6-4-2-1-3-5(6)10/h5-6H,1-4H2.
What are the key properties of 3-bromo-5-(2-chlorocyclohexyl)sulfonyl-1,2,4-thiadiazole?
3-bromo-5-(2-chlorocyclohexyl)sulfonyl-1,2,4-thiadiazole has a molecular weight of 345.67 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-chlorocyclohexyl)sulfonyl-1,2,4-thiadiazole is sourced from PubChem (CID 44891168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).