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

C12H25NO3S — CID 66179365

IUPACN-(2-hydroxy-2,4-dimethylpentyl)-2-(2-methoxyethylsulfanyl)acetamide
SMILESCOCCSCC(=O)NCC(C)(O)CC(C)C
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
LogP1.28
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
SMILESCOCCSCC(=O)NCC(C)(O)CC(C)C
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
XLogP1.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.28
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

3-ethoxy-N-(2-hydroxy-2,4-dimethylpentyl)propanamide
CID 66179484
2-(2-methoxyethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102915012
2-acetamido-N-(2-hydroxy-2,4-dimethylpentyl)acetamide
CID 66178769
2-tert-butylsulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide
CID 103712613
N-(2-hydroxy-2,4-dimethylpentyl)pentanamide
CID 66178352
4-amino-N-(2-hydroxy-2,4-dimethylpentyl)pentanamide
CID 66172265
2-[[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetyl]amino]acetic acid
CID 43465329
2-(2-methoxyethylsulfanyl)-N-(2-methylprop-2-enyl)acetamide
CID 114618631
N-(2-hydroxy-2,4-dimethylpentyl)-2,2-dimethylpropanamide
CID 66180259
N-(2-hydroxy-2,4-dimethylpentyl)-2-methylpropanamide
CID 66180454
3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid
CID 114898712
2-hydroxyethyl N-(2-hydroxy-2,4-dimethylpentyl)carbamate
CID 79349609

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 COCCSCC(=O)NCC(C)(O)CC(C)C.
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 1.28, 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).