5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile

C11H22N2OS — CID 66103636

IUPAC5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CCCSCC(C)CO
InChIInChI=1S/C11H22N2OS/c1-10(7-14)8-15-6-4-5-11(2,9-12)13-3/h10,13-14H,4-8H2,1-3H3
InChIKeySMXIMWJJZSPQQN-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.63
Rot. Bonds8

About 5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile

5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile (PubChem CID 66103636) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
PubChem CID66103636
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CCCSCC(C)CO
InChIInChI=1S/C11H22N2OS/c1-10(7-14)8-15-6-4-5-11(2,9-12)13-3/h10,13-14H,4-8H2,1-3H3
InChIKeySMXIMWJJZSPQQN-UHFFFAOYSA-N
XLogP1.63
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile?
The IUPAC name of 5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile (CID 66103636) is 5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile is CNC(C)(C#N)CCCSCC(C)CO.
What is the InChIKey of 5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile?
The InChIKey is SMXIMWJJZSPQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-10(7-14)8-15-6-4-5-11(2,9-12)13-3/h10,13-14H,4-8H2,1-3H3.
What are the key properties of 5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile?
5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile has a molecular weight of 230.38 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 66103636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).