2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C16H17NOS — CID 79226159

IUPAC2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(CC2CSc3ccccc32)CC2CCC1O2
InChIInChI=1S/C16H17NOS/c17-10-16(8-12-5-6-15(16)18-12)7-11-9-19-14-4-2-1-3-13(11)14/h1-4,11-12,15H,5-9H2
InChIKeyHCUCSMQXTZZVPO-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.73
Rot. Bonds2

About 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 79226159) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID79226159
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(CC2CSc3ccccc32)CC2CCC1O2
InChIInChI=1S/C16H17NOS/c17-10-16(8-12-5-6-15(16)18-12)7-11-9-19-14-4-2-1-3-13(11)14/h1-4,11-12,15H,5-9H2
InChIKeyHCUCSMQXTZZVPO-UHFFFAOYSA-N
XLogP3.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 79226159) is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is N#CC1(CC2CSc3ccccc32)CC2CCC1O2.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is HCUCSMQXTZZVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c17-10-16(8-12-5-6-15(16)18-12)7-11-9-19-14-4-2-1-3-13(11)14/h1-4,11-12,15H,5-9H2.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 271.38 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 79226159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).