3-(thiophen-2-ylmethoxy)butanenitrile

C9H11NOS — CID 114995813

IUPAC3-(thiophen-2-ylmethoxy)butanenitrile
SMILESCC(CC#N)OCc1cccs1
InChIInChI=1S/C9H11NOS/c1-8(4-5-10)11-7-9-3-2-6-12-9/h2-3,6,8H,4,7H2,1H3
InChIKeyXFTCSVANLVUTAZ-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.57
Rot. Bonds4

About 3-(thiophen-2-ylmethoxy)butanenitrile

3-(thiophen-2-ylmethoxy)butanenitrile (PubChem CID 114995813) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethoxy)butanenitrile.

Molecular Properties

Compound Name3-(thiophen-2-ylmethoxy)butanenitrile
PubChem CID114995813
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name3-(thiophen-2-ylmethoxy)butanenitrile
SMILESCC(CC#N)OCc1cccs1
InChIInChI=1S/C9H11NOS/c1-8(4-5-10)11-7-9-3-2-6-12-9/h2-3,6,8H,4,7H2,1H3
InChIKeyXFTCSVANLVUTAZ-UHFFFAOYSA-N
XLogP2.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethoxy)butanenitrile?
The IUPAC name of 3-(thiophen-2-ylmethoxy)butanenitrile (CID 114995813) is 3-(thiophen-2-ylmethoxy)butanenitrile.
What is the SMILES notation for 3-(thiophen-2-ylmethoxy)butanenitrile?
The canonical SMILES for 3-(thiophen-2-ylmethoxy)butanenitrile is CC(CC#N)OCc1cccs1.
What is the InChIKey of 3-(thiophen-2-ylmethoxy)butanenitrile?
The InChIKey is XFTCSVANLVUTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-8(4-5-10)11-7-9-3-2-6-12-9/h2-3,6,8H,4,7H2,1H3.
What are the key properties of 3-(thiophen-2-ylmethoxy)butanenitrile?
3-(thiophen-2-ylmethoxy)butanenitrile has a molecular weight of 181.26 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethoxy)butanenitrile is sourced from PubChem (CID 114995813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).