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

C12H13ClN2S2 — CID 43808367

IUPAC3-(4-tert-butylphenyl)sulfanyl-4-chloro-1,2,5-thiadiazole
SMILESCC(C)(C)c1ccc(Sc2nsnc2Cl)cc1
InChIInChI=1S/C12H13ClN2S2/c1-12(2,3)8-4-6-9(7-5-8)16-11-10(13)14-17-15-11/h4-7H,1-3H3
InChIKeyPKMZGIKAQGFAMO-UHFFFAOYSA-N
MW284.84 g/mol
LogP4.64
Rot. Bonds2

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

3-(4-tert-butylphenyl)sulfanyl-4-chloro-1,2,5-thiadiazole (PubChem CID 43808367) has the molecular formula C12H13ClN2S2 and a molecular weight of 284.84 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfanyl-4-chloro-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfanyl-4-chloro-1,2,5-thiadiazole
PubChem CID43808367
Molecular FormulaC12H13ClN2S2
Molecular Weight284.84 g/mol
Exact Mass284.02
IUPAC Name3-(4-tert-butylphenyl)sulfanyl-4-chloro-1,2,5-thiadiazole
SMILESCC(C)(C)c1ccc(Sc2nsnc2Cl)cc1
InChIInChI=1S/C12H13ClN2S2/c1-12(2,3)8-4-6-9(7-5-8)16-11-10(13)14-17-15-11/h4-7H,1-3H3
InChIKeyPKMZGIKAQGFAMO-UHFFFAOYSA-N
XLogP4.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.84
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-4-chloro-1,2,5-thiadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-4-chloro-1,2,5-thiadiazole (CID 43808367) is 3-(4-tert-butylphenyl)sulfanyl-4-chloro-1,2,5-thiadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfanyl-4-chloro-1,2,5-thiadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfanyl-4-chloro-1,2,5-thiadiazole is CC(C)(C)c1ccc(Sc2nsnc2Cl)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfanyl-4-chloro-1,2,5-thiadiazole?
The InChIKey is PKMZGIKAQGFAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S2/c1-12(2,3)8-4-6-9(7-5-8)16-11-10(13)14-17-15-11/h4-7H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfanyl-4-chloro-1,2,5-thiadiazole?
3-(4-tert-butylphenyl)sulfanyl-4-chloro-1,2,5-thiadiazole has a molecular weight of 284.84 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfanyl-4-chloro-1,2,5-thiadiazole is sourced from PubChem (CID 43808367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).