5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile

C13H26N2OS — CID 66104311

IUPAC5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile
SMILESCC(CO)CSCCCC(C)(C#N)NC(C)C
InChIInChI=1S/C13H26N2OS/c1-11(2)15-13(4,10-14)6-5-7-17-9-12(3)8-16/h11-12,15-16H,5-9H2,1-4H3
InChIKeyJWFUCAZKORNAPR-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.41
Rot. Bonds9

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

5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile (PubChem CID 66104311) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile
PubChem CID66104311
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile
SMILESCC(CO)CSCCCC(C)(C#N)NC(C)C
InChIInChI=1S/C13H26N2OS/c1-11(2)15-13(4,10-14)6-5-7-17-9-12(3)8-16/h11-12,15-16H,5-9H2,1-4H3
InChIKeyJWFUCAZKORNAPR-UHFFFAOYSA-N
XLogP2.41
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.41
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-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile (CID 66104311) is 5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile is CC(CO)CSCCCC(C)(C#N)NC(C)C.
What is the InChIKey of 5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is JWFUCAZKORNAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-11(2)15-13(4,10-14)6-5-7-17-9-12(3)8-16/h11-12,15-16H,5-9H2,1-4H3.
What are the key properties of 5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile?
5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 258.43 g/mol, XLogP of 2.41, 9 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-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 66104311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).