2-(tert-butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole

C7H11ClN2S2 — CID 80606961

IUPAC2-(tert-butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole
SMILESCC(C)(C)SCc1nnc(Cl)s1
InChIInChI=1S/C7H11ClN2S2/c1-7(2,3)11-4-5-9-10-6(8)12-5/h4H2,1-3H3
InChIKeyTYVIMFDVVZSHDT-UHFFFAOYSA-N
MW222.77 g/mol
LogP3.22
Rot. Bonds2

About 2-(tert-butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole

2-(tert-butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole (PubChem CID 80606961) has the molecular formula C7H11ClN2S2 and a molecular weight of 222.77 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole
PubChem CID80606961
Molecular FormulaC7H11ClN2S2
Molecular Weight222.77 g/mol
Exact Mass222.01
IUPAC Name2-(tert-butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole
SMILESCC(C)(C)SCc1nnc(Cl)s1
InChIInChI=1S/C7H11ClN2S2/c1-7(2,3)11-4-5-9-10-6(8)12-5/h4H2,1-3H3
InChIKeyTYVIMFDVVZSHDT-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 2-(tert-butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole (CID 80606961) is 2-(tert-butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole is CC(C)(C)SCc1nnc(Cl)s1.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole?
The InChIKey is TYVIMFDVVZSHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2S2/c1-7(2,3)11-4-5-9-10-6(8)12-5/h4H2,1-3H3.
What are the key properties of 2-(tert-butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole?
2-(tert-butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole 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 2-(tert-butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole is sourced from PubChem (CID 80606961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).