2-[[2-(1-hydroxyethyl)-4,5-dihydrobenzo[g][1]benzothiol-7-yl]oxy]acetonitrile

C16H15NO2S — CID 11543776

IUPAC2-[[2-(1-hydroxyethyl)-4,5-dihydrobenzo[g][1]benzothiol-7-yl]oxy]acetonitrile
SMILESCC(O)c1cc2c(s1)-c1ccc(OCC#N)cc1CC2
InChIInChI=1S/C16H15NO2S/c1-10(18)15-9-12-3-2-11-8-13(19-7-6-17)4-5-14(11)16(12)20-15/h4-5,8-10,18H,2-3,7H2,1H3
InChIKeyOGDLYXQLQGCPMW-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.47
Rot. Bonds3

About 2-[[2-(1-hydroxyethyl)-4,5-dihydrobenzo[g][1]benzothiol-7-yl]oxy]acetonitrile

2-[[2-(1-hydroxyethyl)-4,5-dihydrobenzo[g][1]benzothiol-7-yl]oxy]acetonitrile (PubChem CID 11543776) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[2-(1-hydroxyethyl)-4,5-dihydrobenzo[g][1]benzothiol-7-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[2-(1-hydroxyethyl)-4,5-dihydrobenzo[g][1]benzothiol-7-yl]oxy]acetonitrile
PubChem CID11543776
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name2-[[2-(1-hydroxyethyl)-4,5-dihydrobenzo[g][1]benzothiol-7-yl]oxy]acetonitrile
SMILESCC(O)c1cc2c(s1)-c1ccc(OCC#N)cc1CC2
InChIInChI=1S/C16H15NO2S/c1-10(18)15-9-12-3-2-11-8-13(19-7-6-17)4-5-14(11)16(12)20-15/h4-5,8-10,18H,2-3,7H2,1H3
InChIKeyOGDLYXQLQGCPMW-UHFFFAOYSA-N
XLogP3.47
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-hydroxyethyl)-4,5-dihydrobenzo[g][1]benzothiol-7-yl]oxy]acetonitrile?
The IUPAC name of 2-[[2-(1-hydroxyethyl)-4,5-dihydrobenzo[g][1]benzothiol-7-yl]oxy]acetonitrile (CID 11543776) is 2-[[2-(1-hydroxyethyl)-4,5-dihydrobenzo[g][1]benzothiol-7-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[2-(1-hydroxyethyl)-4,5-dihydrobenzo[g][1]benzothiol-7-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[2-(1-hydroxyethyl)-4,5-dihydrobenzo[g][1]benzothiol-7-yl]oxy]acetonitrile is CC(O)c1cc2c(s1)-c1ccc(OCC#N)cc1CC2.
What is the InChIKey of 2-[[2-(1-hydroxyethyl)-4,5-dihydrobenzo[g][1]benzothiol-7-yl]oxy]acetonitrile?
The InChIKey is OGDLYXQLQGCPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-10(18)15-9-12-3-2-11-8-13(19-7-6-17)4-5-14(11)16(12)20-15/h4-5,8-10,18H,2-3,7H2,1H3.
What are the key properties of 2-[[2-(1-hydroxyethyl)-4,5-dihydrobenzo[g][1]benzothiol-7-yl]oxy]acetonitrile?
2-[[2-(1-hydroxyethyl)-4,5-dihydrobenzo[g][1]benzothiol-7-yl]oxy]acetonitrile has a molecular weight of 285.37 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-hydroxyethyl)-4,5-dihydrobenzo[g][1]benzothiol-7-yl]oxy]acetonitrile is sourced from PubChem (CID 11543776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).