3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one

C13H13ClN2OS2 — CID 15593672

IUPAC3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one
SMILESCC(C)(C)c1ccc(Sc2nsnc(Cl)c2=O)cc1
InChIInChI=1S/C13H13ClN2OS2/c1-13(2,3)8-4-6-9(7-5-8)18-12-10(17)11(14)15-19-16-12/h4-7H,1-3H3
InChIKeyHZMWKTRLHJJEKD-UHFFFAOYSA-N
MW312.85 g/mol
LogP4.00
Rot. Bonds2

About 3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one

3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one (PubChem CID 15593672) has the molecular formula C13H13ClN2OS2 and a molecular weight of 312.85 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one
PubChem CID15593672
Molecular FormulaC13H13ClN2OS2
Molecular Weight312.85 g/mol
Exact Mass312.02
IUPAC Name3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one
SMILESCC(C)(C)c1ccc(Sc2nsnc(Cl)c2=O)cc1
InChIInChI=1S/C13H13ClN2OS2/c1-13(2,3)8-4-6-9(7-5-8)18-12-10(17)11(14)15-19-16-12/h4-7H,1-3H3
InChIKeyHZMWKTRLHJJEKD-UHFFFAOYSA-N
XLogP4.00
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one?
The IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one (CID 15593672) is 3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one is CC(C)(C)c1ccc(Sc2nsnc(Cl)c2=O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one?
The InChIKey is HZMWKTRLHJJEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS2/c1-13(2,3)8-4-6-9(7-5-8)18-12-10(17)11(14)15-19-16-12/h4-7H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one?
3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one has a molecular weight of 312.85 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one is sourced from PubChem (CID 15593672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).