3-ethoxy-2-sulfanylbenzonitrile

C9H9NOS — CID 91874372

IUPAC3-ethoxy-2-sulfanylbenzonitrile
SMILESCCOc1cccc(C#N)c1S
InChIInChI=1S/C9H9NOS/c1-2-11-8-5-3-4-7(6-10)9(8)12/h3-5,12H,2H2,1H3
InChIKeyRRXIQZXSVVQRQV-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.25
Rot. Bonds2

About 3-ethoxy-2-sulfanylbenzonitrile

3-ethoxy-2-sulfanylbenzonitrile (PubChem CID 91874372) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 3-ethoxy-2-sulfanylbenzonitrile.

Molecular Properties

Compound Name3-ethoxy-2-sulfanylbenzonitrile
PubChem CID91874372
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name3-ethoxy-2-sulfanylbenzonitrile
SMILESCCOc1cccc(C#N)c1S
InChIInChI=1S/C9H9NOS/c1-2-11-8-5-3-4-7(6-10)9(8)12/h3-5,12H,2H2,1H3
InChIKeyRRXIQZXSVVQRQV-UHFFFAOYSA-N
XLogP2.25
TPSA33.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-ethoxybenzonitrile
CID 82014474
2,6-diethoxybenzonitrile
CID 3018118
2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
2-(1-chloroethyl)-3-ethoxybenzonitrile
CID 174732760
3-ethoxy-2-prop-2-ynoxybenzonitrile
CID 100585615
2-bromo-6-ethoxybenzenethiol
CID 91874370
2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile
CID 43366847
2-ethyl-3-methoxybenzonitrile
CID 91882343
2-(3-ethoxyphenoxy)benzonitrile
CID 62336711
2-(1-bromo-2-oxopropyl)-3-ethoxybenzonitrile
CID 131483328
2-[(2-ethoxy-6-formylphenoxy)methyl]benzonitrile
CID 43366521
2-ethoxy-3-fluorobenzonitrile
CID 90422615

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-sulfanylbenzonitrile?
The IUPAC name of 3-ethoxy-2-sulfanylbenzonitrile (CID 91874372) is 3-ethoxy-2-sulfanylbenzonitrile.
What is the SMILES notation for 3-ethoxy-2-sulfanylbenzonitrile?
The canonical SMILES for 3-ethoxy-2-sulfanylbenzonitrile is CCOc1cccc(C#N)c1S.
What is the InChIKey of 3-ethoxy-2-sulfanylbenzonitrile?
The InChIKey is RRXIQZXSVVQRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-2-11-8-5-3-4-7(6-10)9(8)12/h3-5,12H,2H2,1H3.
What are the key properties of 3-ethoxy-2-sulfanylbenzonitrile?
3-ethoxy-2-sulfanylbenzonitrile has a molecular weight of 179.24 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-sulfanylbenzonitrile is sourced from PubChem (CID 91874372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).