4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile

C9H18N2OS — CID 64711515

IUPAC4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CC(C)SCCO
InChIInChI=1S/C9H18N2OS/c1-8(13-5-4-12)6-9(2,7-10)11-3/h8,11-12H,4-6H2,1-3H3
InChIKeyPFUAOSDUHNSSJW-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.99
Rot. Bonds6

About 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile

4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile (PubChem CID 64711515) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
PubChem CID64711515
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CC(C)SCCO
InChIInChI=1S/C9H18N2OS/c1-8(13-5-4-12)6-9(2,7-10)11-3/h8,11-12H,4-6H2,1-3H3
InChIKeyPFUAOSDUHNSSJW-UHFFFAOYSA-N
XLogP0.99
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile?
The IUPAC name of 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile (CID 64711515) is 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile is CNC(C)(C#N)CC(C)SCCO.
What is the InChIKey of 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile?
The InChIKey is PFUAOSDUHNSSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-8(13-5-4-12)6-9(2,7-10)11-3/h8,11-12H,4-6H2,1-3H3.
What are the key properties of 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile?
4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile has a molecular weight of 202.32 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 64711515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).