4-(3-hydroxypropylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile

C10H20N2OS — CID 66129168

IUPAC4-(3-hydroxypropylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CC(C)SCCCO
InChIInChI=1S/C10H20N2OS/c1-9(14-6-4-5-13)7-10(2,8-11)12-3/h9,12-13H,4-7H2,1-3H3
InChIKeyARLSPOTYANBAJX-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.38
Rot. Bonds7

About 4-(3-hydroxypropylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile

4-(3-hydroxypropylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile (PubChem CID 66129168) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 4-(3-hydroxypropylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name4-(3-hydroxypropylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
PubChem CID66129168
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name4-(3-hydroxypropylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CC(C)SCCCO
InChIInChI=1S/C10H20N2OS/c1-9(14-6-4-5-13)7-10(2,8-11)12-3/h9,12-13H,4-7H2,1-3H3
InChIKeyARLSPOTYANBAJX-UHFFFAOYSA-N
XLogP1.38
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.38
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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Related Compounds

2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile
CID 66127896
4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile
CID 64728234
5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
CID 66103636
6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712656
2-(ethylamino)-4-ethylsulfanyl-2-methylpentanenitrile
CID 64709571
2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile
CID 64711545
methyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 64711400
2-methyl-2-(methylamino)-4-[methyl(pentyl)amino]pentanenitrile
CID 64726076
4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile
CID 66102518
6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712669
2-methyl-2-(methylamino)-4-octoxypentanenitrile
CID 64728157
4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
CID 64709979

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile?
The IUPAC name of 4-(3-hydroxypropylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile (CID 66129168) is 4-(3-hydroxypropylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 4-(3-hydroxypropylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 4-(3-hydroxypropylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile is CNC(C)(C#N)CC(C)SCCCO.
What is the InChIKey of 4-(3-hydroxypropylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile?
The InChIKey is ARLSPOTYANBAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-9(14-6-4-5-13)7-10(2,8-11)12-3/h9,12-13H,4-7H2,1-3H3.
What are the key properties of 4-(3-hydroxypropylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile?
4-(3-hydroxypropylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile has a molecular weight of 216.35 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 66129168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).