2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole

C11H18BrNOS — CID 106921044

IUPAC2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(SCC(CBr)C(C)C)oc1C
InChIInChI=1S/C11H18BrNOS/c1-7(2)10(5-12)6-15-11-13-8(3)9(4)14-11/h7,10H,5-6H2,1-4H3
InChIKeyYSSLNYZIRBDQMT-UHFFFAOYSA-N
MW292.24 g/mol
LogP4.05
Rot. Bonds5

About 2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole

2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole (PubChem CID 106921044) has the molecular formula C11H18BrNOS and a molecular weight of 292.24 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole
PubChem CID106921044
Molecular FormulaC11H18BrNOS
Molecular Weight292.24 g/mol
Exact Mass291.03
IUPAC Name2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(SCC(CBr)C(C)C)oc1C
InChIInChI=1S/C11H18BrNOS/c1-7(2)10(5-12)6-15-11-13-8(3)9(4)14-11/h7,10H,5-6H2,1-4H3
InChIKeyYSSLNYZIRBDQMT-UHFFFAOYSA-N
XLogP4.05
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methylbutan-2-amine
CID 106927874
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpropan-1-amine
CID 106923898
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 106927931
propan-2-yl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetate
CID 103607414
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine
CID 106923913
1-(1-adamantyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanamine
CID 106927993
2-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole
CID 106921043
1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,3-dimethylbutan-2-ol
CID 106923627
1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-propylpentan-2-amine
CID 106927844
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine
CID 106927882
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-ethyl-1-(4-methylphenyl)ethanamine
CID 106927853
2-(cyclopropylmethylsulfanyl)-4,5-dimethyl-1,3-oxazole
CID 131207208

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole (CID 106921044) is 2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole is Cc1nc(SCC(CBr)C(C)C)oc1C.
What is the InChIKey of 2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole?
The InChIKey is YSSLNYZIRBDQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNOS/c1-7(2)10(5-12)6-15-11-13-8(3)9(4)14-11/h7,10H,5-6H2,1-4H3.
What are the key properties of 2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole?
2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole has a molecular weight of 292.24 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-methylbutyl]sulfanyl-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 106921044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).