4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile

C9H18N2OS — CID 116504313

IUPAC4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile
SMILESCCSCCC(C#N)NCCOC
InChIInChI=1S/C9H18N2OS/c1-3-13-7-4-9(8-10)11-5-6-12-2/h9,11H,3-7H2,1-2H3
InChIKeyVPEHUKFRIRBESU-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.26
Rot. Bonds8

About 4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile

4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile (PubChem CID 116504313) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile.

Molecular Properties

Compound Name4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile
PubChem CID116504313
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile
SMILESCCSCCC(C#N)NCCOC
InChIInChI=1S/C9H18N2OS/c1-3-13-7-4-9(8-10)11-5-6-12-2/h9,11H,3-7H2,1-2H3
InChIKeyVPEHUKFRIRBESU-UHFFFAOYSA-N
XLogP1.26
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-Methoxy-1-methylethyl)tetrahydro-3-thienylamine
CID 2849473
[(2S)-1-methoxypropan-2-yl]-[(3R)-thiolan-3-yl]azanium
CID 7448507
(3R)-N-[(2S)-1-methoxypropan-2-yl]thiolan-3-amine
CID 7448508
[(2R)-1-methoxypropan-2-yl]-[(3R)-thiolan-3-yl]azanium
CID 7448509
(3R)-N-[(2R)-1-methoxypropan-2-yl]thiolan-3-amine
CID 7448510
[(2S)-1-methoxypropan-2-yl]-[(3S)-thiolan-3-yl]azanium
CID 7448512
(3S)-N-[(2S)-1-methoxypropan-2-yl]thiolan-3-amine
CID 7448513
[(2R)-1-methoxypropan-2-yl]-[(3S)-thiolan-3-yl]azanium
CID 7448515
(3S)-N-[(2R)-1-methoxypropan-2-yl]thiolan-3-amine
CID 7448516
(2R)-1-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine
CID 28613055
(2S)-1-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine
CID 28613058
(1-Methoxypropan-2-yl)[3-(methylsulfanyl)propyl]amine
CID 43180595

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile?
The IUPAC name of 4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile (CID 116504313) is 4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile.
What is the SMILES notation for 4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile?
The canonical SMILES for 4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile is CCSCCC(C#N)NCCOC.
What is the InChIKey of 4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile?
The InChIKey is VPEHUKFRIRBESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-3-13-7-4-9(8-10)11-5-6-12-2/h9,11H,3-7H2,1-2H3.
What are the key properties of 4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile?
4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile has a molecular weight of 202.32 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile is sourced from PubChem (CID 116504313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).