2-[4-(2-deuteriopropan-2-yl)phenoxy]-1,3,4-thiadiazole

C11H12N2OS — CID 175849361

IUPAC2-[4-(2-deuteriopropan-2-yl)phenoxy]-1,3,4-thiadiazole
SMILES[2H]C(C)(C)c1ccc(Oc2nncs2)cc1
InChIInChI=1S/C11H12N2OS/c1-8(2)9-3-5-10(6-4-9)14-11-13-12-7-15-11/h3-8H,1-2H3/i8D
InChIKeyHATIDDHDJZJVQZ-BNEYPBHNSA-N
MW221.30 g/mol
LogP3.45
Rot. Bonds3

About 2-[4-(2-deuteriopropan-2-yl)phenoxy]-1,3,4-thiadiazole

2-[4-(2-deuteriopropan-2-yl)phenoxy]-1,3,4-thiadiazole (PubChem CID 175849361) has the molecular formula C11H12N2OS and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[4-(2-deuteriopropan-2-yl)phenoxy]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(2-deuteriopropan-2-yl)phenoxy]-1,3,4-thiadiazole
PubChem CID175849361
Molecular FormulaC11H12N2OS
Molecular Weight221.30 g/mol
Exact Mass221.07
IUPAC Name2-[4-(2-deuteriopropan-2-yl)phenoxy]-1,3,4-thiadiazole
SMILES[2H]C(C)(C)c1ccc(Oc2nncs2)cc1
InChIInChI=1S/C11H12N2OS/c1-8(2)9-3-5-10(6-4-9)14-11-13-12-7-15-11/h3-8H,1-2H3/i8D
InChIKeyHATIDDHDJZJVQZ-BNEYPBHNSA-N
XLogP3.45
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-deuteriopropan-2-yl)phenoxy]-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(2-deuteriopropan-2-yl)phenoxy]-1,3,4-thiadiazole (CID 175849361) is 2-[4-(2-deuteriopropan-2-yl)phenoxy]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(2-deuteriopropan-2-yl)phenoxy]-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(2-deuteriopropan-2-yl)phenoxy]-1,3,4-thiadiazole is [2H]C(C)(C)c1ccc(Oc2nncs2)cc1.
What is the InChIKey of 2-[4-(2-deuteriopropan-2-yl)phenoxy]-1,3,4-thiadiazole?
The InChIKey is HATIDDHDJZJVQZ-BNEYPBHNSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-8(2)9-3-5-10(6-4-9)14-11-13-12-7-15-11/h3-8H,1-2H3/i8D.
What are the key properties of 2-[4-(2-deuteriopropan-2-yl)phenoxy]-1,3,4-thiadiazole?
2-[4-(2-deuteriopropan-2-yl)phenoxy]-1,3,4-thiadiazole has a molecular weight of 221.30 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-deuteriopropan-2-yl)phenoxy]-1,3,4-thiadiazole is sourced from PubChem (CID 175849361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).