2-bromo-5-methyl-4-(thian-3-yl)-1,3-oxazole

C9H12BrNOS — CID 115048958

IUPAC2-bromo-5-methyl-4-(thian-3-yl)-1,3-oxazole
SMILESCc1oc(Br)nc1C1CCCSC1
InChIInChI=1S/C9H12BrNOS/c1-6-8(11-9(10)12-6)7-3-2-4-13-5-7/h7H,2-5H2,1H3
InChIKeyZBZKGFRGRSXYSQ-UHFFFAOYSA-N
MW262.17 g/mol
LogP3.36
Rot. Bonds1

About 2-bromo-5-methyl-4-(thian-3-yl)-1,3-oxazole

2-bromo-5-methyl-4-(thian-3-yl)-1,3-oxazole (PubChem CID 115048958) has the molecular formula C9H12BrNOS and a molecular weight of 262.17 g/mol. Its IUPAC name is 2-bromo-5-methyl-4-(thian-3-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-bromo-5-methyl-4-(thian-3-yl)-1,3-oxazole
PubChem CID115048958
Molecular FormulaC9H12BrNOS
Molecular Weight262.17 g/mol
Exact Mass260.98
IUPAC Name2-bromo-5-methyl-4-(thian-3-yl)-1,3-oxazole
SMILESCc1oc(Br)nc1C1CCCSC1
InChIInChI=1S/C9H12BrNOS/c1-6-8(11-9(10)12-6)7-3-2-4-13-5-7/h7H,2-5H2,1H3
InChIKeyZBZKGFRGRSXYSQ-UHFFFAOYSA-N
XLogP3.36
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-methyl-4-(thiolan-2-yl)-1,3-oxazole
CID 115046254
[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]methanol
CID 115021752
2-bromo-5-methyl-4-(1-methylpyrrolidin-2-yl)-1,3-oxazole
CID 115045484
2-bromo-5-methyl-4-(1-methylpiperidin-2-yl)-1,3-oxazole
CID 115048381
3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid
CID 115044337
2-cyclopentyl-4-(thian-3-yl)-1,3-thiazol-5-amine
CID 114283153
6-bromo-2-(thian-3-yl)imidazo[1,2-a]pyridin-3-amine
CID 114283172
3-methyl-4-(thian-3-yl)-1,2-oxazol-5-amine
CID 105451723
[5-methyl-4-(thian-4-yl)-1,3-oxazol-2-yl]methanol
CID 115028422
1-[2-(thian-3-yl)-1,3-oxazol-5-yl]ethanol
CID 115085513
4-cyclohexyl-5-methyl-1,3-oxazole-2-carboxylic acid
CID 105462756
2-(thian-3-yl)-1,3-thiazole-4-carboxylic acid
CID 115037372

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-4-(thian-3-yl)-1,3-oxazole?
The IUPAC name of 2-bromo-5-methyl-4-(thian-3-yl)-1,3-oxazole (CID 115048958) is 2-bromo-5-methyl-4-(thian-3-yl)-1,3-oxazole.
What is the SMILES notation for 2-bromo-5-methyl-4-(thian-3-yl)-1,3-oxazole?
The canonical SMILES for 2-bromo-5-methyl-4-(thian-3-yl)-1,3-oxazole is Cc1oc(Br)nc1C1CCCSC1.
What is the InChIKey of 2-bromo-5-methyl-4-(thian-3-yl)-1,3-oxazole?
The InChIKey is ZBZKGFRGRSXYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNOS/c1-6-8(11-9(10)12-6)7-3-2-4-13-5-7/h7H,2-5H2,1H3.
What are the key properties of 2-bromo-5-methyl-4-(thian-3-yl)-1,3-oxazole?
2-bromo-5-methyl-4-(thian-3-yl)-1,3-oxazole has a molecular weight of 262.17 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-4-(thian-3-yl)-1,3-oxazole is sourced from PubChem (CID 115048958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).