[4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C18H20BrNO3S — CID 150704628

IUPAC[4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCC(C)(C)S(=O)Cc1cc(Br)ccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C18H20BrNO3S/c1-18(2,3)24(22)10-12-8-13(19)6-7-14(12)16(21)15-9-20-23-17(15)11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
InChIKeyJMPJSERZUVQXMR-UHFFFAOYSA-N
MW410.33 g/mol
LogP4.59
Rot. Bonds5

About [4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

[4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 150704628) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is [4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID150704628
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC Name[4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCC(C)(C)S(=O)Cc1cc(Br)ccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C18H20BrNO3S/c1-18(2,3)24(22)10-12-8-13(19)6-7-14(12)16(21)15-9-20-23-17(15)11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
InChIKeyJMPJSERZUVQXMR-UHFFFAOYSA-N
XLogP4.59
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl-oxosulfanium
CID 174263919
[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950337
[3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate
CID 174310300
[2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid
CID 174312689
N-[1-[5-bromo-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]ethyl]methanesulfonamide
CID 57000451
(4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54042832
(5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone
CID 54406836
[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite
CID 174323356
2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite
CID 174288290
(3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 67803231
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone
CID 54389085
[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate
CID 174267589

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 150704628) is [4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CC(C)(C)S(=O)Cc1cc(Br)ccc1C(=O)c1cnoc1C1CC1.
What is the InChIKey of [4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is JMPJSERZUVQXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c1-18(2,3)24(22)10-12-8-13(19)6-7-14(12)16(21)15-9-20-23-17(15)11-4-5-11/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of [4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
[4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 410.33 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 150704628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).