2-[chloro(fluoro)methyl]-5-methylsulfonyl-1,3,4-thiadiazole

C4H4ClFN2O2S2 — CID 14988189

IUPAC2-[chloro(fluoro)methyl]-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1nnc(C(F)Cl)s1
InChIInChI=1S/C4H4ClFN2O2S2/c1-12(9,10)4-8-7-3(11-4)2(5)6/h2H,1H3
InChIKeyGVSMTEQJSOIPJM-UHFFFAOYSA-N
MW230.67 g/mol
LogP1.15
Rot. Bonds2

About 2-[chloro(fluoro)methyl]-5-methylsulfonyl-1,3,4-thiadiazole

2-[chloro(fluoro)methyl]-5-methylsulfonyl-1,3,4-thiadiazole (PubChem CID 14988189) has the molecular formula C4H4ClFN2O2S2 and a molecular weight of 230.67 g/mol. Its IUPAC name is 2-[chloro(fluoro)methyl]-5-methylsulfonyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[chloro(fluoro)methyl]-5-methylsulfonyl-1,3,4-thiadiazole
PubChem CID14988189
Molecular FormulaC4H4ClFN2O2S2
Molecular Weight230.67 g/mol
Exact Mass229.94
IUPAC Name2-[chloro(fluoro)methyl]-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1nnc(C(F)Cl)s1
InChIInChI=1S/C4H4ClFN2O2S2/c1-12(9,10)4-8-7-3(11-4)2(5)6/h2H,1H3
InChIKeyGVSMTEQJSOIPJM-UHFFFAOYSA-N
XLogP1.15
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 51.15
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 2-[chloro(fluoro)methyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The IUPAC name of 2-[chloro(fluoro)methyl]-5-methylsulfonyl-1,3,4-thiadiazole (CID 14988189) is 2-[chloro(fluoro)methyl]-5-methylsulfonyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[chloro(fluoro)methyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[chloro(fluoro)methyl]-5-methylsulfonyl-1,3,4-thiadiazole is CS(=O)(=O)c1nnc(C(F)Cl)s1.
What is the InChIKey of 2-[chloro(fluoro)methyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The InChIKey is GVSMTEQJSOIPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClFN2O2S2/c1-12(9,10)4-8-7-3(11-4)2(5)6/h2H,1H3.
What are the key properties of 2-[chloro(fluoro)methyl]-5-methylsulfonyl-1,3,4-thiadiazole?
2-[chloro(fluoro)methyl]-5-methylsulfonyl-1,3,4-thiadiazole has a molecular weight of 230.67 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(fluoro)methyl]-5-methylsulfonyl-1,3,4-thiadiazole is sourced from PubChem (CID 14988189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).