5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3H-1,3,4-thiadiazol-2-one

C16H22N2O2S2 — CID 19900655

IUPAC5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3H-1,3,4-thiadiazol-2-one
SMILESCC(C)(C)c1cc(Sc2n[nH]c(=O)s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H22N2O2S2/c1-15(2,3)10-7-9(21-14-18-17-13(20)22-14)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,17,20)
InChIKeyGVKWVKDMKXSIIV-UHFFFAOYSA-N
MW338.50 g/mol
LogP4.28
Rot. Bonds2

About 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3H-1,3,4-thiadiazol-2-one

5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3H-1,3,4-thiadiazol-2-one (PubChem CID 19900655) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3H-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3H-1,3,4-thiadiazol-2-one
PubChem CID19900655
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Name5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3H-1,3,4-thiadiazol-2-one
SMILESCC(C)(C)c1cc(Sc2n[nH]c(=O)s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H22N2O2S2/c1-15(2,3)10-7-9(21-14-18-17-13(20)22-14)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,17,20)
InChIKeyGVKWVKDMKXSIIV-UHFFFAOYSA-N
XLogP4.28
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3H-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3H-1,3,4-thiadiazol-2-one (CID 19900655) is 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3H-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3H-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3H-1,3,4-thiadiazol-2-one is CC(C)(C)c1cc(Sc2n[nH]c(=O)s2)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3H-1,3,4-thiadiazol-2-one?
The InChIKey is GVKWVKDMKXSIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-15(2,3)10-7-9(21-14-18-17-13(20)22-14)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,17,20).
What are the key properties of 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3H-1,3,4-thiadiazol-2-one?
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3H-1,3,4-thiadiazol-2-one has a molecular weight of 338.50 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3H-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 19900655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).