(2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile

C8H15NOS — CID 76764382

IUPAC(2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile
SMILESCCO[C@@H](C)S[C@H](C#N)CC
InChIInChI=1S/C8H15NOS/c1-4-8(6-9)11-7(3)10-5-2/h7-8H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyLQOUGVSGILIOET-SFYZADRCSA-N
MW173.28 g/mol
LogP2.40
Rot. Bonds5

About (2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile

(2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile (PubChem CID 76764382) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile
PubChem CID76764382
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name(2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile
SMILESCCO[C@@H](C)S[C@H](C#N)CC
InChIInChI=1S/C8H15NOS/c1-4-8(6-9)11-7(3)10-5-2/h7-8H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyLQOUGVSGILIOET-SFYZADRCSA-N
XLogP2.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
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 (2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile?
The IUPAC name of (2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile (CID 76764382) is (2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile.
What is the SMILES notation for (2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile?
The canonical SMILES for (2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile is CCO[C@@H](C)S[C@H](C#N)CC.
What is the InChIKey of (2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile?
The InChIKey is LQOUGVSGILIOET-SFYZADRCSA-N. The full InChI is InChI=1S/C8H15NOS/c1-4-8(6-9)11-7(3)10-5-2/h7-8H,4-5H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of (2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile?
(2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile has a molecular weight of 173.28 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile is sourced from PubChem (CID 76764382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).