2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile

C9H10BrNS — CID 130558571

IUPAC2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile
SMILESCc1cc(CC(C#N)CBr)cs1
InChIInChI=1S/C9H10BrNS/c1-7-2-8(6-12-7)3-9(4-10)5-11/h2,6,9H,3-4H2,1H3
InChIKeyRTBWXRHDOVBSGS-UHFFFAOYSA-N
MW244.16 g/mol
LogP3.13
Rot. Bonds3

About 2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile

2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile (PubChem CID 130558571) has the molecular formula C9H10BrNS and a molecular weight of 244.16 g/mol. Its IUPAC name is 2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile.

Molecular Properties

Compound Name2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile
PubChem CID130558571
Molecular FormulaC9H10BrNS
Molecular Weight244.16 g/mol
Exact Mass242.97
IUPAC Name2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile
SMILESCc1cc(CC(C#N)CBr)cs1
InChIInChI=1S/C9H10BrNS/c1-7-2-8(6-12-7)3-9(4-10)5-11/h2,6,9H,3-4H2,1H3
InChIKeyRTBWXRHDOVBSGS-UHFFFAOYSA-N
XLogP3.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-ethyl-2-methylthiophene
CID 143587755
2-(bromomethyl)-3-(4-chlorophenyl)propanenitrile
CID 63215527
N-ethyl-2-methyl-3-(5-methylthiophen-3-yl)propan-1-amine
CID 65102007
2-[(5-methylthiophen-3-yl)methylamino]acetonitrile
CID 127006290
2-amino-3-(5-methylthiophen-3-yl)propanamide
CID 130558207
2-(chloromethyl)-3-(3,5-dimethylphenyl)propanenitrile
CID 63215043
4-(3-bromohexyl)-2-methylthiophene
CID 65102181
(2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile
CID 95032279
4-butyl-2-methylthiophene
CID 59065430
4-(3-chloropentyl)-2-methylthiophene
CID 65102068
2-methyl-N-[2-(5-methylthiophen-3-yl)ethyl]propan-1-amine
CID 65104535
3-bromo-2-[(2-bromo-4-fluorophenyl)methyl]propanenitrile
CID 63215666

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile?
The IUPAC name of 2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile (CID 130558571) is 2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile.
What is the SMILES notation for 2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile?
The canonical SMILES for 2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile is Cc1cc(CC(C#N)CBr)cs1.
What is the InChIKey of 2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile?
The InChIKey is RTBWXRHDOVBSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNS/c1-7-2-8(6-12-7)3-9(4-10)5-11/h2,6,9H,3-4H2,1H3.
What are the key properties of 2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile?
2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile has a molecular weight of 244.16 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile is sourced from PubChem (CID 130558571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).