2-(2,4,5-trimethylthiophen-3-yl)acetonitrile

C9H11NS — CID 14122208

IUPAC2-(2,4,5-trimethylthiophen-3-yl)acetonitrile
SMILESCc1sc(C)c(CC#N)c1C
InChIInChI=1S/C9H11NS/c1-6-7(2)11-8(3)9(6)4-5-10/h4H2,1-3H3
InChIKeyGVRRCQCZKOPGDZ-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.74
Rot. Bonds1

About 2-(2,4,5-trimethylthiophen-3-yl)acetonitrile

2-(2,4,5-trimethylthiophen-3-yl)acetonitrile (PubChem CID 14122208) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 2-(2,4,5-trimethylthiophen-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,4,5-trimethylthiophen-3-yl)acetonitrile
PubChem CID14122208
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name2-(2,4,5-trimethylthiophen-3-yl)acetonitrile
SMILESCc1sc(C)c(CC#N)c1C
InChIInChI=1S/C9H11NS/c1-6-7(2)11-8(3)9(6)4-5-10/h4H2,1-3H3
InChIKeyGVRRCQCZKOPGDZ-UHFFFAOYSA-N
XLogP2.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trimethylthiophen-3-yl)acetonitrile?
The IUPAC name of 2-(2,4,5-trimethylthiophen-3-yl)acetonitrile (CID 14122208) is 2-(2,4,5-trimethylthiophen-3-yl)acetonitrile.
What is the SMILES notation for 2-(2,4,5-trimethylthiophen-3-yl)acetonitrile?
The canonical SMILES for 2-(2,4,5-trimethylthiophen-3-yl)acetonitrile is Cc1sc(C)c(CC#N)c1C.
What is the InChIKey of 2-(2,4,5-trimethylthiophen-3-yl)acetonitrile?
The InChIKey is GVRRCQCZKOPGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-6-7(2)11-8(3)9(6)4-5-10/h4H2,1-3H3.
What are the key properties of 2-(2,4,5-trimethylthiophen-3-yl)acetonitrile?
2-(2,4,5-trimethylthiophen-3-yl)acetonitrile has a molecular weight of 165.26 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trimethylthiophen-3-yl)acetonitrile is sourced from PubChem (CID 14122208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).