1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone

C19H20O3S — CID 143267922

IUPAC1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone
SMILESCC(=O)c1cc2c(s1)-c1ccc(OCC3CCOC3)cc1CC2
InChIInChI=1S/C19H20O3S/c1-12(20)18-9-15-3-2-14-8-16(4-5-17(14)19(15)23-18)22-11-13-6-7-21-10-13/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3
InChIKeyGESHAXICQQTBQT-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.13
Rot. Bonds4

About 1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone

1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone (PubChem CID 143267922) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is 1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone
PubChem CID143267922
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone
SMILESCC(=O)c1cc2c(s1)-c1ccc(OCC3CCOC3)cc1CC2
InChIInChI=1S/C19H20O3S/c1-12(20)18-9-15-3-2-14-8-16(4-5-17(14)19(15)23-18)22-11-13-6-7-21-10-13/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3
InChIKeyGESHAXICQQTBQT-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone?
The IUPAC name of 1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone (CID 143267922) is 1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone.
What is the SMILES notation for 1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone?
The canonical SMILES for 1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone is CC(=O)c1cc2c(s1)-c1ccc(OCC3CCOC3)cc1CC2.
What is the InChIKey of 1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone?
The InChIKey is GESHAXICQQTBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-12(20)18-9-15-3-2-14-8-16(4-5-17(14)19(15)23-18)22-11-13-6-7-21-10-13/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3.
What are the key properties of 1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone?
1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone has a molecular weight of 328.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(oxolan-3-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanone is sourced from PubChem (CID 143267922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).