2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile

C11H22N2OS — CID 107771673

IUPAC2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile
SMILESCC(O)C(C)SCCCCC(C)(N)C#N
InChIInChI=1S/C11H22N2OS/c1-9(14)10(2)15-7-5-4-6-11(3,13)8-12/h9-10,14H,4-7,13H2,1-3H3
InChIKeyGVMRYBXVMMZPMU-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.90
Rot. Bonds7

About 2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile

2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile (PubChem CID 107771673) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile.

Molecular Properties

Compound Name2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile
PubChem CID107771673
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile
SMILESCC(O)C(C)SCCCCC(C)(N)C#N
InChIInChI=1S/C11H22N2OS/c1-9(14)10(2)15-7-5-4-6-11(3,13)8-12/h9-10,14H,4-7,13H2,1-3H3
InChIKeyGVMRYBXVMMZPMU-UHFFFAOYSA-N
XLogP1.90
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.90
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-amino-2-methyl-5-(3-methylbutan-2-ylsulfanyl)pentanenitrile
CID 107755001
2,2-dimethyl-6-(3-methylbutan-2-ylsulfanyl)hexanenitrile
CID 106832432
3-(4-hydroxybutylsulfanyl)butan-2-ol
CID 107771373
2-amino-2-methyl-6-(3-methylbutan-2-ylsulfanyl)hexan-1-ol
CID 107764728
3-[3-(tert-butylamino)propylsulfanyl]butan-2-ol
CID 107772498
6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712669
(2R,3S)-3-(2-chloroethylsulfanyl)butan-2-ol
CID 55300966
6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712656
3-(4-aminohexylsulfanyl)butan-2-ol
CID 107772600
2-amino-2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)propanenitrile
CID 107771676
3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butan-2-ol
CID 103706149
2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile
CID 79671528

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile?
The IUPAC name of 2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile (CID 107771673) is 2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile.
What is the SMILES notation for 2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile?
The canonical SMILES for 2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile is CC(O)C(C)SCCCCC(C)(N)C#N.
What is the InChIKey of 2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile?
The InChIKey is GVMRYBXVMMZPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-9(14)10(2)15-7-5-4-6-11(3,13)8-12/h9-10,14H,4-7,13H2,1-3H3.
What are the key properties of 2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile?
2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile has a molecular weight of 230.38 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-hydroxybutan-2-ylsulfanyl)-2-methylhexanenitrile is sourced from PubChem (CID 107771673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).