2-bromo-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3,4-thiadiazole

C16H21BrN2OS — CID 64623231

IUPAC2-bromo-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3,4-thiadiazole
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2nnc(Br)s2)cc1
InChIInChI=1S/C16H21BrN2OS/c1-15(2,3)10-16(4,5)11-6-8-12(9-7-11)20-14-19-18-13(17)21-14/h6-9H,10H2,1-5H3
InChIKeyVCEDYFCDTIKXDH-UHFFFAOYSA-N
MW369.33 g/mol
LogP5.81
Rot. Bonds4

About 2-bromo-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3,4-thiadiazole

2-bromo-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3,4-thiadiazole (PubChem CID 64623231) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-bromo-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3,4-thiadiazole
PubChem CID64623231
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC Name2-bromo-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3,4-thiadiazole
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2nnc(Br)s2)cc1
InChIInChI=1S/C16H21BrN2OS/c1-15(2,3)10-16(4,5)11-6-8-12(9-7-11)20-14-19-18-13(17)21-14/h6-9H,10H2,1-5H3
InChIKeyVCEDYFCDTIKXDH-UHFFFAOYSA-N
XLogP5.81
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.33
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-(4-chlorophenoxy)-1,3,4-thiadiazole
CID 64624275
ethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80610282
1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 174932770
1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 63499116
ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate
CID 144516438
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile
CID 22688446
1-(1,1,2,2-tetrafluoroethoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 15514819
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile
CID 43367422
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
potassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide
CID 63703366
1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243319
2-methyl-1-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-amine;hydrochloride
CID 173054273

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3,4-thiadiazole (CID 64623231) is 2-bromo-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3,4-thiadiazole is CC(C)(C)CC(C)(C)c1ccc(Oc2nnc(Br)s2)cc1.
What is the InChIKey of 2-bromo-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3,4-thiadiazole?
The InChIKey is VCEDYFCDTIKXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c1-15(2,3)10-16(4,5)11-6-8-12(9-7-11)20-14-19-18-13(17)21-14/h6-9H,10H2,1-5H3.
What are the key properties of 2-bromo-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3,4-thiadiazole?
2-bromo-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3,4-thiadiazole has a molecular weight of 369.33 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-1,3,4-thiadiazole is sourced from PubChem (CID 64623231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).