2-tert-butyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol

C13H16N2OS — CID 167360680

IUPAC2-tert-butyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol
SMILESCc1nnc(-c2ccc(C(C)(C)C)c(O)c2)s1
InChIInChI=1S/C13H16N2OS/c1-8-14-15-12(17-8)9-5-6-10(11(16)7-9)13(2,3)4/h5-7,16H,1-4H3
InChIKeyURDWUCIPNGMVMJ-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.52
Rot. Bonds1

About 2-tert-butyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol

2-tert-butyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol (PubChem CID 167360680) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-tert-butyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol.

Molecular Properties

Compound Name2-tert-butyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol
PubChem CID167360680
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-tert-butyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol
SMILESCc1nnc(-c2ccc(C(C)(C)C)c(O)c2)s1
InChIInChI=1S/C13H16N2OS/c1-8-14-15-12(17-8)9-5-6-10(11(16)7-9)13(2,3)4/h5-7,16H,1-4H3
InChIKeyURDWUCIPNGMVMJ-UHFFFAOYSA-N
XLogP3.52
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol?
The IUPAC name of 2-tert-butyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol (CID 167360680) is 2-tert-butyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol.
What is the SMILES notation for 2-tert-butyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol?
The canonical SMILES for 2-tert-butyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol is Cc1nnc(-c2ccc(C(C)(C)C)c(O)c2)s1.
What is the InChIKey of 2-tert-butyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol?
The InChIKey is URDWUCIPNGMVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8-14-15-12(17-8)9-5-6-10(11(16)7-9)13(2,3)4/h5-7,16H,1-4H3.
What are the key properties of 2-tert-butyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol?
2-tert-butyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol has a molecular weight of 248.35 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)phenol is sourced from PubChem (CID 167360680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).