2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile

C10H13NS — CID 116927724

IUPAC2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile
SMILESCc1ccsc1CC(C)(C)C#N
InChIInChI=1S/C10H13NS/c1-8-4-5-12-9(8)6-10(2,3)7-11/h4-5H,6H2,1-3H3
InChIKeyXEPCEMSWUODUKD-UHFFFAOYSA-N
MW179.29 g/mol
LogP3.15
Rot. Bonds2

About 2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile

2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile (PubChem CID 116927724) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile
PubChem CID116927724
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile
SMILESCc1ccsc1CC(C)(C)C#N
InChIInChI=1S/C10H13NS/c1-8-4-5-12-9(8)6-10(2,3)7-11/h4-5H,6H2,1-3H3
InChIKeyXEPCEMSWUODUKD-UHFFFAOYSA-N
XLogP3.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile
CID 115129522
2-[2-(3-methylthiophen-2-yl)ethylamino]acetonitrile
CID 115131313
methyl-[2-(3-methylthiophen-2-yl)ethyl]cyanamide
CID 117043598
2-(bromomethyl)-3-methylthiophene
CID 18463526
CID 172777676
CID 172777676
3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile
CID 65379308
3-[(3-methylthiophen-2-yl)methylamino]butanenitrile
CID 78953450
2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile
CID 115130337
2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]butanenitrile
CID 115253986
2-(3-methylthiophen-2-yl)ethanethiol
CID 55274895
3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile
CID 79118234
4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol
CID 79995429

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile?
The IUPAC name of 2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile (CID 116927724) is 2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile is Cc1ccsc1CC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile?
The InChIKey is XEPCEMSWUODUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-8-4-5-12-9(8)6-10(2,3)7-11/h4-5H,6H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile?
2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile has a molecular weight of 179.29 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile is sourced from PubChem (CID 116927724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).