4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile

C13H10BrNOS — CID 115481692

IUPAC4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile
SMILESCC(O)(c1ccc(C#N)cc1)c1sccc1Br
InChIInChI=1S/C13H10BrNOS/c1-13(16,12-11(14)6-7-17-12)10-4-2-9(8-15)3-5-10/h2-7,16H,1H3
InChIKeyKIINSFLFWLTPAV-UHFFFAOYSA-N
MW308.20 g/mol
LogP3.64
Rot. Bonds2

About 4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile

4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile (PubChem CID 115481692) has the molecular formula C13H10BrNOS and a molecular weight of 308.20 g/mol. Its IUPAC name is 4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile
PubChem CID115481692
Molecular FormulaC13H10BrNOS
Molecular Weight308.20 g/mol
Exact Mass306.97
IUPAC Name4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile
SMILESCC(O)(c1ccc(C#N)cc1)c1sccc1Br
InChIInChI=1S/C13H10BrNOS/c1-13(16,12-11(14)6-7-17-12)10-4-2-9(8-15)3-5-10/h2-7,16H,1H3
InChIKeyKIINSFLFWLTPAV-UHFFFAOYSA-N
XLogP3.64
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile
CID 113318948
4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile
CID 18925368
1-(4-chlorophenyl)-1-(3-chlorothiophen-2-yl)ethanol
CID 107358966
2-(4-cyanophenyl)-2-hydroxypropanoic acid
CID 11513906
4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile
CID 115481601
4-[(2R)-2-aminobut-3-en-2-yl]benzonitrile
CID 131151168
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
4-(2-chloropropan-2-yl)benzonitrile
CID 14270496
4-(1,1-difluoroethyl)benzonitrile
CID 67181521
1-(3-methylthiophen-2-yl)-1-phenylethanol
CID 63991510
4-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481703
4-[1-[(1E)-cycloocten-1-yl]-1-hydroxyethyl]benzonitrile
CID 106651452

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile (CID 115481692) is 4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile is CC(O)(c1ccc(C#N)cc1)c1sccc1Br.
What is the InChIKey of 4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile?
The InChIKey is KIINSFLFWLTPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNOS/c1-13(16,12-11(14)6-7-17-12)10-4-2-9(8-15)3-5-10/h2-7,16H,1H3.
What are the key properties of 4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile?
4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile has a molecular weight of 308.20 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 115481692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).