2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile

C9H18N2O2S — CID 79671528

IUPAC2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile
SMILESCC(CC(C)(N)C#N)SCC(O)CO
InChIInChI=1S/C9H18N2O2S/c1-7(3-9(2,11)6-10)14-5-8(13)4-12/h7-8,12-13H,3-5,11H2,1-2H3
InChIKeyJWZFLBXOEFQCSW-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.09
Rot. Bonds6

About 2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile

2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile (PubChem CID 79671528) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile
PubChem CID79671528
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile
SMILESCC(CC(C)(N)C#N)SCC(O)CO
InChIInChI=1S/C9H18N2O2S/c1-7(3-9(2,11)6-10)14-5-8(13)4-12/h7-8,12-13H,3-5,11H2,1-2H3
InChIKeyJWZFLBXOEFQCSW-UHFFFAOYSA-N
XLogP0.09
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile
CID 61919653
2-Amino-6-(2-hydroxyethylsulfanyl)-2-methylhexanenitrile
CID 61922369
2-Amino-4-(2-hydroxyethylsulfanyl)-2-methylpentanenitrile
CID 64711708
2-Amino-5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanenitrile
CID 66103637
2-Amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanenitrile
CID 66103864
2-Amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpentanenitrile
CID 66105401
2-Amino-4-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile
CID 66126605
2-Amino-5-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile
CID 66128318
2-Amino-6-(3-hydroxypropylsulfanyl)-2-methylhexanenitrile
CID 66128530
2-Amino-5-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile
CID 66136844
2-Amino-6-(4-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile
CID 66137069
2-Amino-4-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile
CID 66138636

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile?
The IUPAC name of 2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile (CID 79671528) is 2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile.
What is the SMILES notation for 2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile?
The canonical SMILES for 2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile is CC(CC(C)(N)C#N)SCC(O)CO.
What is the InChIKey of 2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile?
The InChIKey is JWZFLBXOEFQCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-7(3-9(2,11)6-10)14-5-8(13)4-12/h7-8,12-13H,3-5,11H2,1-2H3.
What are the key properties of 2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile?
2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile has a molecular weight of 218.32 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile is sourced from PubChem (CID 79671528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).