2-(1-hydroxyethylsulfanyl)butanenitrile

C6H11NOS — CID 19078194

IUPAC2-(1-hydroxyethylsulfanyl)butanenitrile
SMILESCCC(C#N)SC(C)O
InChIInChI=1S/C6H11NOS/c1-3-6(4-7)9-5(2)8/h5-6,8H,3H2,1-2H3
InChIKeyZXXJDDJZGGRGEP-UHFFFAOYSA-N
MW145.23 g/mol
LogP1.36
Rot. Bonds3

About 2-(1-hydroxyethylsulfanyl)butanenitrile

2-(1-hydroxyethylsulfanyl)butanenitrile (PubChem CID 19078194) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is 2-(1-hydroxyethylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-(1-hydroxyethylsulfanyl)butanenitrile
PubChem CID19078194
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Name2-(1-hydroxyethylsulfanyl)butanenitrile
SMILESCCC(C#N)SC(C)O
InChIInChI=1S/C6H11NOS/c1-3-6(4-7)9-5(2)8/h5-6,8H,3H2,1-2H3
InChIKeyZXXJDDJZGGRGEP-UHFFFAOYSA-N
XLogP1.36
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethylsulfanyl)butanenitrile?
The IUPAC name of 2-(1-hydroxyethylsulfanyl)butanenitrile (CID 19078194) is 2-(1-hydroxyethylsulfanyl)butanenitrile.
What is the SMILES notation for 2-(1-hydroxyethylsulfanyl)butanenitrile?
The canonical SMILES for 2-(1-hydroxyethylsulfanyl)butanenitrile is CCC(C#N)SC(C)O.
What is the InChIKey of 2-(1-hydroxyethylsulfanyl)butanenitrile?
The InChIKey is ZXXJDDJZGGRGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS/c1-3-6(4-7)9-5(2)8/h5-6,8H,3H2,1-2H3.
What are the key properties of 2-(1-hydroxyethylsulfanyl)butanenitrile?
2-(1-hydroxyethylsulfanyl)butanenitrile has a molecular weight of 145.23 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethylsulfanyl)butanenitrile is sourced from PubChem (CID 19078194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).