2-[chloro(difluoro)methyl]-5-methylsulfanyl-1,3,4-thiadiazole

C4H3ClF2N2S2 — CID 14555307

IUPAC2-[chloro(difluoro)methyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(C(F)(F)Cl)s1
InChIInChI=1S/C4H3ClF2N2S2/c1-10-3-9-8-2(11-3)4(5,6)7/h1H3
InChIKeyLDENFFPAKNXLML-UHFFFAOYSA-N
MW216.67 g/mol
LogP2.55
Rot. Bonds2

About 2-[chloro(difluoro)methyl]-5-methylsulfanyl-1,3,4-thiadiazole

2-[chloro(difluoro)methyl]-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 14555307) has the molecular formula C4H3ClF2N2S2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID14555307
Molecular FormulaC4H3ClF2N2S2
Molecular Weight216.67 g/mol
Exact Mass215.94
IUPAC Name2-[chloro(difluoro)methyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(C(F)(F)Cl)s1
InChIInChI=1S/C4H3ClF2N2S2/c1-10-3-9-8-2(11-3)4(5,6)7/h1H3
InChIKeyLDENFFPAKNXLML-UHFFFAOYSA-N
XLogP2.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 52.55
H-Bond Donors ≤ 50
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 2-[chloro(difluoro)methyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[chloro(difluoro)methyl]-5-methylsulfanyl-1,3,4-thiadiazole (CID 14555307) is 2-[chloro(difluoro)methyl]-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[chloro(difluoro)methyl]-5-methylsulfanyl-1,3,4-thiadiazole is CSc1nnc(C(F)(F)Cl)s1.
What is the InChIKey of 2-[chloro(difluoro)methyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is LDENFFPAKNXLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClF2N2S2/c1-10-3-9-8-2(11-3)4(5,6)7/h1H3.
What are the key properties of 2-[chloro(difluoro)methyl]-5-methylsulfanyl-1,3,4-thiadiazole?
2-[chloro(difluoro)methyl]-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 216.67 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 14555307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).