4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane-4-carbonitrile

C15H17NOS — CID 79224271

IUPAC4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane-4-carbonitrile
SMILESN#CC1(CC2Cc3ccccc3S2)CCOCC1
InChIInChI=1S/C15H17NOS/c16-11-15(5-7-17-8-6-15)10-13-9-12-3-1-2-4-14(12)18-13/h1-4,13H,5-10H2
InChIKeyWJLCIDIBRKEDCI-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.41
Rot. Bonds2

About 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane-4-carbonitrile

4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane-4-carbonitrile (PubChem CID 79224271) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane-4-carbonitrile
PubChem CID79224271
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane-4-carbonitrile
SMILESN#CC1(CC2Cc3ccccc3S2)CCOCC1
InChIInChI=1S/C15H17NOS/c16-11-15(5-7-17-8-6-15)10-13-9-12-3-1-2-4-14(12)18-13/h1-4,13H,5-10H2
InChIKeyWJLCIDIBRKEDCI-UHFFFAOYSA-N
XLogP3.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane-4-carbonitrile?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane-4-carbonitrile (CID 79224271) is 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane-4-carbonitrile?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane-4-carbonitrile is N#CC1(CC2Cc3ccccc3S2)CCOCC1.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane-4-carbonitrile?
The InChIKey is WJLCIDIBRKEDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c16-11-15(5-7-17-8-6-15)10-13-9-12-3-1-2-4-14(12)18-13/h1-4,13H,5-10H2.
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane-4-carbonitrile?
4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane-4-carbonitrile has a molecular weight of 259.37 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane-4-carbonitrile is sourced from PubChem (CID 79224271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).