1-benzothiophen-3-yl(oxan-3-yl)methanone

C14H14O2S — CID 63012531

IUPAC1-benzothiophen-3-yl(oxan-3-yl)methanone
SMILESO=C(c1csc2ccccc12)C1CCCOC1
InChIInChI=1S/C14H14O2S/c15-14(10-4-3-7-16-8-10)12-9-17-13-6-2-1-5-11(12)13/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyJUVKPFWDHSBPNO-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.51
Rot. Bonds2

About 1-benzothiophen-3-yl(oxan-3-yl)methanone

1-benzothiophen-3-yl(oxan-3-yl)methanone (PubChem CID 63012531) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-benzothiophen-3-yl(oxan-3-yl)methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl(oxan-3-yl)methanone
PubChem CID63012531
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name1-benzothiophen-3-yl(oxan-3-yl)methanone
SMILESO=C(c1csc2ccccc12)C1CCCOC1
InChIInChI=1S/C14H14O2S/c15-14(10-4-3-7-16-8-10)12-9-17-13-6-2-1-5-11(12)13/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyJUVKPFWDHSBPNO-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl(oxan-3-yl)methanone?
The IUPAC name of 1-benzothiophen-3-yl(oxan-3-yl)methanone (CID 63012531) is 1-benzothiophen-3-yl(oxan-3-yl)methanone.
What is the SMILES notation for 1-benzothiophen-3-yl(oxan-3-yl)methanone?
The canonical SMILES for 1-benzothiophen-3-yl(oxan-3-yl)methanone is O=C(c1csc2ccccc12)C1CCCOC1.
What is the InChIKey of 1-benzothiophen-3-yl(oxan-3-yl)methanone?
The InChIKey is JUVKPFWDHSBPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c15-14(10-4-3-7-16-8-10)12-9-17-13-6-2-1-5-11(12)13/h1-2,5-6,9-10H,3-4,7-8H2.
What are the key properties of 1-benzothiophen-3-yl(oxan-3-yl)methanone?
1-benzothiophen-3-yl(oxan-3-yl)methanone has a molecular weight of 246.33 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl(oxan-3-yl)methanone is sourced from PubChem (CID 63012531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).