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

C12H18BrNO3S — CID 167971874

IUPAC4-bromo-5-(cyclohexylmethylsulfonylmethyl)-3-methyl-1,2-oxazole
SMILESCc1noc(CS(=O)(=O)CC2CCCCC2)c1Br
InChIInChI=1S/C12H18BrNO3S/c1-9-12(13)11(17-14-9)8-18(15,16)7-10-5-3-2-4-6-10/h10H,2-8H2,1H3
InChIKeyPBEQMHSDNZQTOF-UHFFFAOYSA-N
MW336.25 g/mol
LogP3.24
Rot. Bonds4

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

4-bromo-5-(cyclohexylmethylsulfonylmethyl)-3-methyl-1,2-oxazole (PubChem CID 167971874) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 4-bromo-5-(cyclohexylmethylsulfonylmethyl)-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name4-bromo-5-(cyclohexylmethylsulfonylmethyl)-3-methyl-1,2-oxazole
PubChem CID167971874
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name4-bromo-5-(cyclohexylmethylsulfonylmethyl)-3-methyl-1,2-oxazole
SMILESCc1noc(CS(=O)(=O)CC2CCCCC2)c1Br
InChIInChI=1S/C12H18BrNO3S/c1-9-12(13)11(17-14-9)8-18(15,16)7-10-5-3-2-4-6-10/h10H,2-8H2,1H3
InChIKeyPBEQMHSDNZQTOF-UHFFFAOYSA-N
XLogP3.24
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclopropylmethylsulfonylmethyl)-3-methoxy-5-methyl-1,2-oxazole
CID 166307266
N-(5-bromo-6-methyl-2-pyridinyl)-1-cyclohexylmethanesulfonamide
CID 79048598
N-(6-bromo-2-methyl-3-pyridinyl)-1-cyclohexylmethanesulfonamide
CID 114050645
N-[(4-bromo-3-methyl-1,2-oxazol-5-yl)methyl]-2-hydroxy-N-methylethanesulfonamide
CID 166377149
N-[(4-bromo-3-methyl-1,2-oxazol-5-yl)methyl]-N-ethylethanamine
CID 13312712
2-bromo-4-(cyclopropylmethylsulfonylmethyl)-1-methylbenzene
CID 167808848
N-(cyclohexylmethyl)-5-methyl-1,2-oxazol-3-amine
CID 73349510
2-propan-2-ylsulfonylethylsulfonylmethylcyclohexane
CID 71977091
5-(2-cyclohexylethyl)-4-methyl-1,2-oxazol-3-amine
CID 66198399
4-bromo-5-(cyclobutylmethyl)-1,2-oxazol-3-amine
CID 103167459
(4-bromo-3-methyl-1,2-oxazol-5-yl)methyl-diethyl-methylazanium bromide
CID 44783854
cycloheptylmethanesulfonyl fluoride
CID 115019897

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(cyclohexylmethylsulfonylmethyl)-3-methyl-1,2-oxazole?
The IUPAC name of 4-bromo-5-(cyclohexylmethylsulfonylmethyl)-3-methyl-1,2-oxazole (CID 167971874) is 4-bromo-5-(cyclohexylmethylsulfonylmethyl)-3-methyl-1,2-oxazole.
What is the SMILES notation for 4-bromo-5-(cyclohexylmethylsulfonylmethyl)-3-methyl-1,2-oxazole?
The canonical SMILES for 4-bromo-5-(cyclohexylmethylsulfonylmethyl)-3-methyl-1,2-oxazole is Cc1noc(CS(=O)(=O)CC2CCCCC2)c1Br.
What is the InChIKey of 4-bromo-5-(cyclohexylmethylsulfonylmethyl)-3-methyl-1,2-oxazole?
The InChIKey is PBEQMHSDNZQTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-9-12(13)11(17-14-9)8-18(15,16)7-10-5-3-2-4-6-10/h10H,2-8H2,1H3.
What are the key properties of 4-bromo-5-(cyclohexylmethylsulfonylmethyl)-3-methyl-1,2-oxazole?
4-bromo-5-(cyclohexylmethylsulfonylmethyl)-3-methyl-1,2-oxazole has a molecular weight of 336.25 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(cyclohexylmethylsulfonylmethyl)-3-methyl-1,2-oxazole is sourced from PubChem (CID 167971874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).