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

Name: 2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₀H₁₃NS — CID 116927724

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile
PubChem CID	116927724
Molecular Formula	C₁₀H₁₃NS
Molecular Weight	179.29 g/mol
Exact Mass	179.08
IUPAC Name	2,2-dimethyl-3-(3-methylthiophen-2-yl)propanenitrile
SMILES	Cc1ccsc1CC(C)(C)C#N
InChI	InChI=1S/C10H13NS/c1-8-4-5-12-9(8)6-10(2,3)7-11/h4-5H,6H2,1-3H3
InChIKey	XEPCEMSWUODUKD-UHFFFAOYSA-N
XLogP	3.15
TPSA	23.79 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	2
Heavy Atoms	12
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	179.29
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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).

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Sources

PubChem CID 116927724 — identifiers, structure, computed properties (public domain)

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