3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxolane-3-carbonitrile

C14H15NOS — CID 79226080

IUPAC3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxolane-3-carbonitrile
SMILESN#CC1(CC2CSc3ccccc32)CCOC1
InChIInChI=1S/C14H15NOS/c15-9-14(5-6-16-10-14)7-11-8-17-13-4-2-1-3-12(11)13/h1-4,11H,5-8,10H2
InChIKeyYCGRTFLYBRGPJF-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.20
Rot. Bonds2

About 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxolane-3-carbonitrile

3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxolane-3-carbonitrile (PubChem CID 79226080) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxolane-3-carbonitrile
PubChem CID79226080
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxolane-3-carbonitrile
SMILESN#CC1(CC2CSc3ccccc32)CCOC1
InChIInChI=1S/C14H15NOS/c15-9-14(5-6-16-10-14)7-11-8-17-13-4-2-1-3-12(11)13/h1-4,11H,5-8,10H2
InChIKeyYCGRTFLYBRGPJF-UHFFFAOYSA-N
XLogP3.20
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxolane-3-carbonitrile?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxolane-3-carbonitrile (CID 79226080) is 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxolane-3-carbonitrile.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxolane-3-carbonitrile?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxolane-3-carbonitrile is N#CC1(CC2CSc3ccccc32)CCOC1.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxolane-3-carbonitrile?
The InChIKey is YCGRTFLYBRGPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS/c15-9-14(5-6-16-10-14)7-11-8-17-13-4-2-1-3-12(11)13/h1-4,11H,5-8,10H2.
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxolane-3-carbonitrile?
3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxolane-3-carbonitrile has a molecular weight of 245.35 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxolane-3-carbonitrile is sourced from PubChem (CID 79226080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).