2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile

C11H7BrN2OS — CID 107279805

IUPAC2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
SMILESCc1coc(Sc2ccc(C#N)c(Br)c2)n1
InChIInChI=1S/C11H7BrN2OS/c1-7-6-15-11(14-7)16-9-3-2-8(5-13)10(12)4-9/h2-4,6H,1H3
InChIKeyGXUITWLQQISFSJ-UHFFFAOYSA-N
MW295.16 g/mol
LogP3.77
Rot. Bonds2

About 2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile

2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile (PubChem CID 107279805) has the molecular formula C11H7BrN2OS and a molecular weight of 295.16 g/mol. Its IUPAC name is 2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
PubChem CID107279805
Molecular FormulaC11H7BrN2OS
Molecular Weight295.16 g/mol
Exact Mass293.95
IUPAC Name2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
SMILESCc1coc(Sc2ccc(C#N)c(Br)c2)n1
InChIInChI=1S/C11H7BrN2OS/c1-7-6-15-11(14-7)16-9-3-2-8(5-13)10(12)4-9/h2-4,6H,1H3
InChIKeyGXUITWLQQISFSJ-UHFFFAOYSA-N
XLogP3.77
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzonitrile
CID 107279780
3-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921558
4-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 106921522
2-bromo-4-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
CID 107279701
2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 103520188
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile
CID 107551522
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile
CID 81282620
4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyridine-2-carboxylic acid
CID 106921174
4-methyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyridine-3-carbonitrile
CID 106922418
2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile
CID 107279763
2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-4-methyl-1,3-oxazole
CID 106923485
N-[[2-methyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine
CID 106926606

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile (CID 107279805) is 2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile is Cc1coc(Sc2ccc(C#N)c(Br)c2)n1.
What is the InChIKey of 2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
The InChIKey is GXUITWLQQISFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2OS/c1-7-6-15-11(14-7)16-9-3-2-8(5-13)10(12)4-9/h2-4,6H,1H3.
What are the key properties of 2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile?
2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile has a molecular weight of 295.16 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 107279805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).