5-bromo-2-(sulfanylmethyl)benzonitrile

C8H6BrNS — CID 91874411

IUPAC5-bromo-2-(sulfanylmethyl)benzonitrile
SMILESN#Cc1cc(Br)ccc1CS
InChIInChI=1S/C8H6BrNS/c9-8-2-1-6(5-11)7(3-8)4-10/h1-3,11H,5H2
InChIKeyBOIOQQXYMUSNKQ-UHFFFAOYSA-N
MW228.11 g/mol
LogP2.75
Rot. Bonds1

About 5-bromo-2-(sulfanylmethyl)benzonitrile

5-bromo-2-(sulfanylmethyl)benzonitrile (PubChem CID 91874411) has the molecular formula C8H6BrNS and a molecular weight of 228.11 g/mol. Its IUPAC name is 5-bromo-2-(sulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(sulfanylmethyl)benzonitrile
PubChem CID91874411
Molecular FormulaC8H6BrNS
Molecular Weight228.11 g/mol
Exact Mass226.94
IUPAC Name5-bromo-2-(sulfanylmethyl)benzonitrile
SMILESN#Cc1cc(Br)ccc1CS
InChIInChI=1S/C8H6BrNS/c9-8-2-1-6(5-11)7(3-8)4-10/h1-3,11H,5H2
InChIKeyBOIOQQXYMUSNKQ-UHFFFAOYSA-N
XLogP2.75
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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4-bromo-2-sulfanylbenzonitrile
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5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile
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5-bromo-2-isocyanobenzonitrile
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5-bromo-2-(trifluoromethyl)benzonitrile
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4-bromo-2-[(1R)-1-bromoethyl]benzonitrile
CID 125469489
2-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-5-bromobenzonitrile
CID 82703457
tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
CID 144863027

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(sulfanylmethyl)benzonitrile?
The IUPAC name of 5-bromo-2-(sulfanylmethyl)benzonitrile (CID 91874411) is 5-bromo-2-(sulfanylmethyl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(sulfanylmethyl)benzonitrile?
The canonical SMILES for 5-bromo-2-(sulfanylmethyl)benzonitrile is N#Cc1cc(Br)ccc1CS.
What is the InChIKey of 5-bromo-2-(sulfanylmethyl)benzonitrile?
The InChIKey is BOIOQQXYMUSNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS/c9-8-2-1-6(5-11)7(3-8)4-10/h1-3,11H,5H2.
What are the key properties of 5-bromo-2-(sulfanylmethyl)benzonitrile?
5-bromo-2-(sulfanylmethyl)benzonitrile has a molecular weight of 228.11 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(sulfanylmethyl)benzonitrile is sourced from PubChem (CID 91874411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).