4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile

C11H12BrNOS — CID 107770615

IUPAC4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
SMILESCC(O)C(C)Sc1cc(Br)ccc1C#N
InChIInChI=1S/C11H12BrNOS/c1-7(14)8(2)15-11-5-10(12)4-3-9(11)6-13/h3-5,7-8,14H,1-2H3
InChIKeyNIJQFJKNUQNVAS-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.18
Rot. Bonds3

About 4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile

4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile (PubChem CID 107770615) has the molecular formula C11H12BrNOS and a molecular weight of 286.19 g/mol. Its IUPAC name is 4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
PubChem CID107770615
Molecular FormulaC11H12BrNOS
Molecular Weight286.19 g/mol
Exact Mass284.98
IUPAC Name4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
SMILESCC(O)C(C)Sc1cc(Br)ccc1C#N
InChIInChI=1S/C11H12BrNOS/c1-7(14)8(2)15-11-5-10(12)4-3-9(11)6-13/h3-5,7-8,14H,1-2H3
InChIKeyNIJQFJKNUQNVAS-UHFFFAOYSA-N
XLogP3.18
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxybutan-2-ylsulfanyl)-4-methylbenzonitrile
CID 107770612
2-(3-hydroxybutan-2-ylsulfanyl)-5-methylbenzonitrile
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4-bromo-2-[(1R)-1-bromoethyl]benzonitrile
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4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile
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2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid
CID 105355293
4-bromo-2-tritylsulfanylbenzonitrile
CID 146289364
azane;4-bromo-2-hydroxybenzonitrile
CID 135147435
3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 107772227
4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile
CID 102924874
3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile
CID 107772290
4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
CID 114905007
4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 114905050

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile?
The IUPAC name of 4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile (CID 107770615) is 4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile?
The canonical SMILES for 4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile is CC(O)C(C)Sc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile?
The InChIKey is NIJQFJKNUQNVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNOS/c1-7(14)8(2)15-11-5-10(12)4-3-9(11)6-13/h3-5,7-8,14H,1-2H3.
What are the key properties of 4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile?
4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile has a molecular weight of 286.19 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile is sourced from PubChem (CID 107770615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).