2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(methylamino)propanenitrile

C11H20N2OS — CID 66104968

IUPAC2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(methylamino)propanenitrile
SMILESCNC(C#N)(CSCC(C)CO)C1CC1
InChIInChI=1S/C11H20N2OS/c1-9(5-14)6-15-8-11(7-12,13-2)10-3-4-10/h9-10,13-14H,3-6,8H2,1-2H3
InChIKeyRFVVCETXAAUGRB-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.24
Rot. Bonds7

About 2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(methylamino)propanenitrile

2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(methylamino)propanenitrile (PubChem CID 66104968) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(methylamino)propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(methylamino)propanenitrile
PubChem CID66104968
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(methylamino)propanenitrile
SMILESCNC(C#N)(CSCC(C)CO)C1CC1
InChIInChI=1S/C11H20N2OS/c1-9(5-14)6-15-8-11(7-12,13-2)10-3-4-10/h9-10,13-14H,3-6,8H2,1-2H3
InChIKeyRFVVCETXAAUGRB-UHFFFAOYSA-N
XLogP1.24
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(methylamino)propanenitrile?
The IUPAC name of 2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(methylamino)propanenitrile (CID 66104968) is 2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(methylamino)propanenitrile.
What is the SMILES notation for 2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(methylamino)propanenitrile?
The canonical SMILES for 2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(methylamino)propanenitrile is CNC(C#N)(CSCC(C)CO)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(methylamino)propanenitrile?
The InChIKey is RFVVCETXAAUGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-9(5-14)6-15-8-11(7-12,13-2)10-3-4-10/h9-10,13-14H,3-6,8H2,1-2H3.
What are the key properties of 2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(methylamino)propanenitrile?
2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(methylamino)propanenitrile has a molecular weight of 228.36 g/mol, XLogP of 1.24, 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-hydroxy-2-methylpropyl)sulfanyl-2-(methylamino)propanenitrile is sourced from PubChem (CID 66104968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).