4-(2-hydroxyethylsulfanyl)benzonitrile

C9H9NOS — CID 43385753

IUPAC4-(2-hydroxyethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(SCCO)cc1
InChIInChI=1S/C9H9NOS/c10-7-8-1-3-9(4-2-8)12-6-5-11/h1-4,11H,5-6H2
InChIKeySDOPNFGSYJXHKK-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.64
Rot. Bonds3

About 4-(2-hydroxyethylsulfanyl)benzonitrile

4-(2-hydroxyethylsulfanyl)benzonitrile (PubChem CID 43385753) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 4-(2-hydroxyethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name4-(2-hydroxyethylsulfanyl)benzonitrile
PubChem CID43385753
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name4-(2-hydroxyethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(SCCO)cc1
InChIInChI=1S/C9H9NOS/c10-7-8-1-3-9(4-2-8)12-6-5-11/h1-4,11H,5-6H2
InChIKeySDOPNFGSYJXHKK-UHFFFAOYSA-N
XLogP1.64
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylsulfanyl)benzonitrile?
The IUPAC name of 4-(2-hydroxyethylsulfanyl)benzonitrile (CID 43385753) is 4-(2-hydroxyethylsulfanyl)benzonitrile.
What is the SMILES notation for 4-(2-hydroxyethylsulfanyl)benzonitrile?
The canonical SMILES for 4-(2-hydroxyethylsulfanyl)benzonitrile is N#Cc1ccc(SCCO)cc1.
What is the InChIKey of 4-(2-hydroxyethylsulfanyl)benzonitrile?
The InChIKey is SDOPNFGSYJXHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c10-7-8-1-3-9(4-2-8)12-6-5-11/h1-4,11H,5-6H2.
What are the key properties of 4-(2-hydroxyethylsulfanyl)benzonitrile?
4-(2-hydroxyethylsulfanyl)benzonitrile has a molecular weight of 179.24 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylsulfanyl)benzonitrile is sourced from PubChem (CID 43385753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).