2-bromo-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile

C13H15BrN2S — CID 107276558

IUPAC2-bromo-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile
SMILESCC1(CNc2ccc(C#N)c(Br)c2)CCCS1
InChIInChI=1S/C13H15BrN2S/c1-13(5-2-6-17-13)9-16-11-4-3-10(8-15)12(14)7-11/h3-4,7,16H,2,5-6,9H2,1H3
InChIKeyOTEZDHQCPDBLLM-UHFFFAOYSA-N
MW311.25 g/mol
LogP4.02
Rot. Bonds3

About 2-bromo-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile

2-bromo-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile (PubChem CID 107276558) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 2-bromo-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile
PubChem CID107276558
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name2-bromo-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile
SMILESCC1(CNc2ccc(C#N)c(Br)c2)CCCS1
InChIInChI=1S/C13H15BrN2S/c1-13(5-2-6-17-13)9-16-11-4-3-10(8-15)12(14)7-11/h3-4,7,16H,2,5-6,9H2,1H3
InChIKeyOTEZDHQCPDBLLM-UHFFFAOYSA-N
XLogP4.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid
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2-bromo-4-(2-ethylbutylamino)benzonitrile
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CID 107275717
3-ethoxy-N-[(2-methylthiolan-2-yl)methyl]-4-nitroaniline
CID 80527892
5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine
CID 115774245
N-[(2-methylthiolan-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline
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2-bromo-4-[(2-methylcyclopentyl)methylamino]benzonitrile
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2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile
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2-bromo-4-(3-methylbut-2-enylamino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile (CID 107276558) is 2-bromo-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile is CC1(CNc2ccc(C#N)c(Br)c2)CCCS1.
What is the InChIKey of 2-bromo-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile?
The InChIKey is OTEZDHQCPDBLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-13(5-2-6-17-13)9-16-11-4-3-10(8-15)12(14)7-11/h3-4,7,16H,2,5-6,9H2,1H3.
What are the key properties of 2-bromo-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile?
2-bromo-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile has a molecular weight of 311.25 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 107276558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).