2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile

C12H13BrN2S — CID 107276033

IUPAC2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCSCC2)cc1Br
InChIInChI=1S/C12H13BrN2S/c13-12-8-11(3-2-10(12)9-14)15-4-1-6-16-7-5-15/h2-3,8H,1,4-7H2
InChIKeyIVVAWYSGZVRICS-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.26
Rot. Bonds1

About 2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile

2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile (PubChem CID 107276033) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile
PubChem CID107276033
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCSCC2)cc1Br
InChIInChI=1S/C12H13BrN2S/c13-12-8-11(3-2-10(12)9-14)15-4-1-6-16-7-5-15/h2-3,8H,1,4-7H2
InChIKeyIVVAWYSGZVRICS-UHFFFAOYSA-N
XLogP3.26
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-(4-phenylpiperazin-1-yl)benzonitrile
CID 107275801
2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
CID 130160926
2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile
CID 107276336
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 107276477
2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile
CID 107276841
2-bromo-4-(4-propylazepan-1-yl)benzonitrile
CID 107276420
2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile
CID 107275851
2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 107276465
2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 107276523
2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile
CID 107276524
1-(3-bromo-4-cyanophenyl)piperidine-3-carboxamide
CID 107275706

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile?
The IUPAC name of 2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile (CID 107276033) is 2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile?
The canonical SMILES for 2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile is N#Cc1ccc(N2CCCSCC2)cc1Br.
What is the InChIKey of 2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile?
The InChIKey is IVVAWYSGZVRICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c13-12-8-11(3-2-10(12)9-14)15-4-1-6-16-7-5-15/h2-3,8H,1,4-7H2.
What are the key properties of 2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile?
2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile has a molecular weight of 297.22 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile is sourced from PubChem (CID 107276033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).