5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile

C11H22N2O2S — CID 106805479

IUPAC5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile
SMILESCCC(C#N)(CCCSCC(O)CO)NC
InChIInChI=1S/C11H22N2O2S/c1-3-11(9-12,13-2)5-4-6-16-8-10(15)7-14/h10,13-15H,3-8H2,1-2H3
InChIKeyIDXSBAJRVBDDKJ-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.74
Rot. Bonds9

About 5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile

5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile (PubChem CID 106805479) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile
PubChem CID106805479
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile
SMILESCCC(C#N)(CCCSCC(O)CO)NC
InChIInChI=1S/C11H22N2O2S/c1-3-11(9-12,13-2)5-4-6-16-8-10(15)7-14/h10,13-15H,3-8H2,1-2H3
InChIKeyIDXSBAJRVBDDKJ-UHFFFAOYSA-N
XLogP0.74
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile
CID 106805009
2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile
CID 107754893
2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile
CID 106805056
2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile
CID 106805061
5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
CID 66103636
2-ethyl-2-(methylamino)butanenitrile
CID 43115036
5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
CID 106805150
5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
CID 106805046
5-(dipropylamino)-2-ethyl-2-(methylamino)pentanenitrile
CID 106802895
2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile
CID 106805278
2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile
CID 107755114
5-(2,2-difluoroethoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804900

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile?
The IUPAC name of 5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile (CID 106805479) is 5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile is CCC(C#N)(CCCSCC(O)CO)NC.
What is the InChIKey of 5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile?
The InChIKey is IDXSBAJRVBDDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-3-11(9-12,13-2)5-4-6-16-8-10(15)7-14/h10,13-15H,3-8H2,1-2H3.
What are the key properties of 5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile?
5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile has a molecular weight of 246.38 g/mol, XLogP of 0.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 106805479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).