(2S)-4-chloro-2-ethyl-3-hydroxybutanenitrile

C6H10ClNO — CID 140518730

IUPAC(2S)-4-chloro-2-ethyl-3-hydroxybutanenitrile
SMILESCC[C@@H](C#N)C(O)CCl
InChIInChI=1S/C6H10ClNO/c1-2-5(4-8)6(9)3-7/h5-6,9H,2-3H2,1H3/t5-,6?/m0/s1
InChIKeySYUAOUMJFOLJHP-ZBHICJROSA-N
MW147.60 g/mol
LogP1.14
Rot. Bonds3

About (2S)-4-chloro-2-ethyl-3-hydroxybutanenitrile

(2S)-4-chloro-2-ethyl-3-hydroxybutanenitrile (PubChem CID 140518730) has the molecular formula C6H10ClNO and a molecular weight of 147.60 g/mol. Its IUPAC name is (2S)-4-chloro-2-ethyl-3-hydroxybutanenitrile.

Molecular Properties

Compound Name(2S)-4-chloro-2-ethyl-3-hydroxybutanenitrile
PubChem CID140518730
Molecular FormulaC6H10ClNO
Molecular Weight147.60 g/mol
Exact Mass147.05
IUPAC Name(2S)-4-chloro-2-ethyl-3-hydroxybutanenitrile
SMILESCC[C@@H](C#N)C(O)CCl
InChIInChI=1S/C6H10ClNO/c1-2-5(4-8)6(9)3-7/h5-6,9H,2-3H2,1H3/t5-,6?/m0/s1
InChIKeySYUAOUMJFOLJHP-ZBHICJROSA-N
XLogP1.14
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.60
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-chloro-2-ethyl-3-hydroxybutanenitrile?
The IUPAC name of (2S)-4-chloro-2-ethyl-3-hydroxybutanenitrile (CID 140518730) is (2S)-4-chloro-2-ethyl-3-hydroxybutanenitrile.
What is the SMILES notation for (2S)-4-chloro-2-ethyl-3-hydroxybutanenitrile?
The canonical SMILES for (2S)-4-chloro-2-ethyl-3-hydroxybutanenitrile is CC[C@@H](C#N)C(O)CCl.
What is the InChIKey of (2S)-4-chloro-2-ethyl-3-hydroxybutanenitrile?
The InChIKey is SYUAOUMJFOLJHP-ZBHICJROSA-N. The full InChI is InChI=1S/C6H10ClNO/c1-2-5(4-8)6(9)3-7/h5-6,9H,2-3H2,1H3/t5-,6?/m0/s1.
What are the key properties of (2S)-4-chloro-2-ethyl-3-hydroxybutanenitrile?
(2S)-4-chloro-2-ethyl-3-hydroxybutanenitrile has a molecular weight of 147.60 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-chloro-2-ethyl-3-hydroxybutanenitrile is sourced from PubChem (CID 140518730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).