4-(tert-butylsulfanylmethyl)-5-chlorothiadiazole

C7H11ClN2S2 — CID 43408146

IUPAC4-(tert-butylsulfanylmethyl)-5-chlorothiadiazole
SMILESCC(C)(C)SCc1nnsc1Cl
InChIInChI=1S/C7H11ClN2S2/c1-7(2,3)11-4-5-6(8)12-10-9-5/h4H2,1-3H3
InChIKeyXPYTXGRXEPKTLP-UHFFFAOYSA-N
MW222.77 g/mol
LogP3.22
Rot. Bonds2

About 4-(tert-butylsulfanylmethyl)-5-chlorothiadiazole

4-(tert-butylsulfanylmethyl)-5-chlorothiadiazole (PubChem CID 43408146) has the molecular formula C7H11ClN2S2 and a molecular weight of 222.77 g/mol. Its IUPAC name is 4-(tert-butylsulfanylmethyl)-5-chlorothiadiazole.

Molecular Properties

Compound Name4-(tert-butylsulfanylmethyl)-5-chlorothiadiazole
PubChem CID43408146
Molecular FormulaC7H11ClN2S2
Molecular Weight222.77 g/mol
Exact Mass222.01
IUPAC Name4-(tert-butylsulfanylmethyl)-5-chlorothiadiazole
SMILESCC(C)(C)SCc1nnsc1Cl
InChIInChI=1S/C7H11ClN2S2/c1-7(2,3)11-4-5-6(8)12-10-9-5/h4H2,1-3H3
InChIKeyXPYTXGRXEPKTLP-UHFFFAOYSA-N
XLogP3.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.77
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfanylmethyl)-5-chlorothiadiazole?
The IUPAC name of 4-(tert-butylsulfanylmethyl)-5-chlorothiadiazole (CID 43408146) is 4-(tert-butylsulfanylmethyl)-5-chlorothiadiazole.
What is the SMILES notation for 4-(tert-butylsulfanylmethyl)-5-chlorothiadiazole?
The canonical SMILES for 4-(tert-butylsulfanylmethyl)-5-chlorothiadiazole is CC(C)(C)SCc1nnsc1Cl.
What is the InChIKey of 4-(tert-butylsulfanylmethyl)-5-chlorothiadiazole?
The InChIKey is XPYTXGRXEPKTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2S2/c1-7(2,3)11-4-5-6(8)12-10-9-5/h4H2,1-3H3.
What are the key properties of 4-(tert-butylsulfanylmethyl)-5-chlorothiadiazole?
4-(tert-butylsulfanylmethyl)-5-chlorothiadiazole has a molecular weight of 222.77 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfanylmethyl)-5-chlorothiadiazole is sourced from PubChem (CID 43408146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).