2-(thiophen-2-ylmethoxy)cycloheptane-1-carbonitrile

C13H17NOS — CID 114997035

IUPAC2-(thiophen-2-ylmethoxy)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1OCc1cccs1
InChIInChI=1S/C13H17NOS/c14-9-11-5-2-1-3-7-13(11)15-10-12-6-4-8-16-12/h4,6,8,11,13H,1-3,5,7,10H2
InChIKeyCORLNELWBMXGIS-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.74
Rot. Bonds3

About 2-(thiophen-2-ylmethoxy)cycloheptane-1-carbonitrile

2-(thiophen-2-ylmethoxy)cycloheptane-1-carbonitrile (PubChem CID 114997035) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethoxy)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(thiophen-2-ylmethoxy)cycloheptane-1-carbonitrile
PubChem CID114997035
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-(thiophen-2-ylmethoxy)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1OCc1cccs1
InChIInChI=1S/C13H17NOS/c14-9-11-5-2-1-3-7-13(11)15-10-12-6-4-8-16-12/h4,6,8,11,13H,1-3,5,7,10H2
InChIKeyCORLNELWBMXGIS-UHFFFAOYSA-N
XLogP3.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethoxy)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(thiophen-2-ylmethoxy)cycloheptane-1-carbonitrile (CID 114997035) is 2-(thiophen-2-ylmethoxy)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(thiophen-2-ylmethoxy)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(thiophen-2-ylmethoxy)cycloheptane-1-carbonitrile is N#CC1CCCCCC1OCc1cccs1.
What is the InChIKey of 2-(thiophen-2-ylmethoxy)cycloheptane-1-carbonitrile?
The InChIKey is CORLNELWBMXGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c14-9-11-5-2-1-3-7-13(11)15-10-12-6-4-8-16-12/h4,6,8,11,13H,1-3,5,7,10H2.
What are the key properties of 2-(thiophen-2-ylmethoxy)cycloheptane-1-carbonitrile?
2-(thiophen-2-ylmethoxy)cycloheptane-1-carbonitrile has a molecular weight of 235.35 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethoxy)cycloheptane-1-carbonitrile is sourced from PubChem (CID 114997035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).