N-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide

C12H25NO3S — CID 66179365

IUPACN-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide
SMILESCC(C)CC(C)(CNC(=O)CSCCOC)O
InChIInChI=1S/C12H25NO3S/c1-10(2)7-12(3,15)9-13-11(14)8-17-6-5-16-4/h10,15H,5-9H2,1-4H3,(H,13,14)
InChIKeyGKHBZEZOKQCHDI-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.30
Rot. Bonds9

About N-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide

N-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide (PubChem CID 66179365) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is N-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide
PubChem CID66179365
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC NameN-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide
SMILESCC(C)CC(C)(CNC(=O)CSCCOC)O
InChIInChI=1S/C12H25NO3S/c1-10(2)7-12(3,15)9-13-11(14)8-17-6-5-16-4/h10,15H,5-9H2,1-4H3,(H,13,14)
InChIKeyGKHBZEZOKQCHDI-UHFFFAOYSA-N
XLogP1.30
TPSA83.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity224

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.30
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 N-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide?
The IUPAC name of N-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide (CID 66179365) is N-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide.
What is the SMILES notation for N-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide?
The canonical SMILES for N-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide is CC(C)CC(C)(CNC(=O)CSCCOC)O.
What is the InChIKey of N-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide?
The InChIKey is GKHBZEZOKQCHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-10(2)7-12(3,15)9-13-11(14)8-17-6-5-16-4/h10,15H,5-9H2,1-4H3,(H,13,14).
What are the key properties of N-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide?
N-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide has a molecular weight of 263.40 g/mol, XLogP of 1.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide is sourced from PubChem (CID 66179365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).