1-[7-(pyridin-4-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanol

C20H19NO2S — CID 143267971

IUPAC1-[7-(pyridin-4-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanol
SMILESCC(O)c1cc2c(s1)-c1ccc(OCc3ccncc3)cc1CC2
InChIInChI=1S/C20H19NO2S/c1-13(22)19-11-16-3-2-15-10-17(4-5-18(15)20(16)24-19)23-12-14-6-8-21-9-7-14/h4-11,13,22H,2-3,12H2,1H3
InChIKeyPKVQZPWKWWKNPH-UHFFFAOYSA-N
MW337.44 g/mol
LogP4.54
Rot. Bonds4

About 1-[7-(pyridin-4-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanol

1-[7-(pyridin-4-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanol (PubChem CID 143267971) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-[7-(pyridin-4-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanol.

Molecular Properties

Compound Name1-[7-(pyridin-4-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanol
PubChem CID143267971
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name1-[7-(pyridin-4-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanol
SMILESCC(O)c1cc2c(s1)-c1ccc(OCc3ccncc3)cc1CC2
InChIInChI=1S/C20H19NO2S/c1-13(22)19-11-16-3-2-15-10-17(4-5-18(15)20(16)24-19)23-12-14-6-8-21-9-7-14/h4-11,13,22H,2-3,12H2,1H3
InChIKeyPKVQZPWKWWKNPH-UHFFFAOYSA-N
XLogP4.54
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(pyridin-4-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanol?
The IUPAC name of 1-[7-(pyridin-4-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanol (CID 143267971) is 1-[7-(pyridin-4-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanol.
What is the SMILES notation for 1-[7-(pyridin-4-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanol?
The canonical SMILES for 1-[7-(pyridin-4-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanol is CC(O)c1cc2c(s1)-c1ccc(OCc3ccncc3)cc1CC2.
What is the InChIKey of 1-[7-(pyridin-4-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanol?
The InChIKey is PKVQZPWKWWKNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-13(22)19-11-16-3-2-15-10-17(4-5-18(15)20(16)24-19)23-12-14-6-8-21-9-7-14/h4-11,13,22H,2-3,12H2,1H3.
What are the key properties of 1-[7-(pyridin-4-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanol?
1-[7-(pyridin-4-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanol has a molecular weight of 337.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(pyridin-4-ylmethoxy)-4,5-dihydrobenzo[g][1]benzothiol-2-yl]ethanol is sourced from PubChem (CID 143267971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).