2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile

C10H9BrN2S — CID 86811062

IUPAC2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile
SMILESN#Cc1c(Br)cccc1N1CCSC1
InChIInChI=1S/C10H9BrN2S/c11-9-2-1-3-10(8(9)6-12)13-4-5-14-7-13/h1-3H,4-5,7H2
InChIKeyJFJAKTONMSYCNM-UHFFFAOYSA-N
MW269.17 g/mol
LogP2.83
Rot. Bonds1

About 2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile

2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile (PubChem CID 86811062) has the molecular formula C10H9BrN2S and a molecular weight of 269.17 g/mol. Its IUPAC name is 2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile
PubChem CID86811062
Molecular FormulaC10H9BrN2S
Molecular Weight269.17 g/mol
Exact Mass267.97
IUPAC Name2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile
SMILESN#Cc1c(Br)cccc1N1CCSC1
InChIInChI=1S/C10H9BrN2S/c11-9-2-1-3-10(8(9)6-12)13-4-5-14-7-13/h1-3H,4-5,7H2
InChIKeyJFJAKTONMSYCNM-UHFFFAOYSA-N
XLogP2.83
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile?
The IUPAC name of 2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile (CID 86811062) is 2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile.
What is the SMILES notation for 2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile?
The canonical SMILES for 2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile is N#Cc1c(Br)cccc1N1CCSC1.
What is the InChIKey of 2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile?
The InChIKey is JFJAKTONMSYCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2S/c11-9-2-1-3-10(8(9)6-12)13-4-5-14-7-13/h1-3H,4-5,7H2.
What are the key properties of 2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile?
2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile has a molecular weight of 269.17 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile is sourced from PubChem (CID 86811062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).