2-(2-hydroxyethylsulfanyl)acetonitrile

C4H7NOS — CID 20705784

IUPAC2-(2-hydroxyethylsulfanyl)acetonitrile
SMILESN#CCSCCO
InChIInChI=1S/C4H7NOS/c5-1-3-7-4-2-6/h6H,2-4H2
InChIKeyZZCDCSOYEKXMGS-UHFFFAOYSA-N
MW117.17 g/mol
LogP0.24
Rot. Bonds3

About 2-(2-hydroxyethylsulfanyl)acetonitrile

2-(2-hydroxyethylsulfanyl)acetonitrile (PubChem CID 20705784) has the molecular formula C4H7NOS and a molecular weight of 117.17 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)acetonitrile
PubChem CID20705784
Molecular FormulaC4H7NOS
Molecular Weight117.17 g/mol
Exact Mass117.02
IUPAC Name2-(2-hydroxyethylsulfanyl)acetonitrile
SMILESN#CCSCCO
InChIInChI=1S/C4H7NOS/c5-1-3-7-4-2-6/h6H,2-4H2
InChIKeyZZCDCSOYEKXMGS-UHFFFAOYSA-N
XLogP0.24
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.17
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)acetonitrile?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)acetonitrile (CID 20705784) is 2-(2-hydroxyethylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)acetonitrile?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)acetonitrile is N#CCSCCO.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)acetonitrile?
The InChIKey is ZZCDCSOYEKXMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NOS/c5-1-3-7-4-2-6/h6H,2-4H2.
What are the key properties of 2-(2-hydroxyethylsulfanyl)acetonitrile?
2-(2-hydroxyethylsulfanyl)acetonitrile has a molecular weight of 117.17 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)acetonitrile is sourced from PubChem (CID 20705784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).