2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanenitrile

C10H18N2OS — CID 66125964

IUPAC2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanenitrile
SMILESCNC(C#N)(CSCCCO)C1CC1
InChIInChI=1S/C10H18N2OS/c1-12-10(7-11,9-3-4-9)8-14-6-2-5-13/h9,12-13H,2-6,8H2,1H3
InChIKeyGRKXOXXQGFZNPF-UHFFFAOYSA-N
MW214.33 g/mol
LogP0.99
Rot. Bonds7

About 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanenitrile

2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanenitrile (PubChem CID 66125964) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanenitrile
PubChem CID66125964
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanenitrile
SMILESCNC(C#N)(CSCCCO)C1CC1
InChIInChI=1S/C10H18N2OS/c1-12-10(7-11,9-3-4-9)8-14-6-2-5-13/h9,12-13H,2-6,8H2,1H3
InChIKeyGRKXOXXQGFZNPF-UHFFFAOYSA-N
XLogP0.99
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanenitrile?
The IUPAC name of 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanenitrile (CID 66125964) is 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanenitrile.
What is the SMILES notation for 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanenitrile?
The canonical SMILES for 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanenitrile is CNC(C#N)(CSCCCO)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanenitrile?
The InChIKey is GRKXOXXQGFZNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-12-10(7-11,9-3-4-9)8-14-6-2-5-13/h9,12-13H,2-6,8H2,1H3.
What are the key properties of 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanenitrile?
2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanenitrile has a molecular weight of 214.33 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanenitrile is sourced from PubChem (CID 66125964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).