N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-(2-methoxyethylsulfanyl)acetamide

C13H25NO3S — CID 65119195

IUPACN-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-(2-methoxyethylsulfanyl)acetamide
SMILESCOCCSCC(=O)NCC1(O)CCC(C)CC1
InChIInChI=1S/C13H25NO3S/c1-11-3-5-13(16,6-4-11)10-14-12(15)9-18-8-7-17-2/h11,16H,3-10H2,1-2H3,(H,14,15)
InChIKeyJAUIWPMPYYXTDY-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.42
Rot. Bonds7

About N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-(2-methoxyethylsulfanyl)acetamide

N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-(2-methoxyethylsulfanyl)acetamide (PubChem CID 65119195) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-(2-methoxyethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-(2-methoxyethylsulfanyl)acetamide
PubChem CID65119195
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC NameN-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-(2-methoxyethylsulfanyl)acetamide
SMILESCOCCSCC(=O)NCC1(O)CCC(C)CC1
InChIInChI=1S/C13H25NO3S/c1-11-3-5-13(16,6-4-11)10-14-12(15)9-18-8-7-17-2/h11,16H,3-10H2,1-2H3,(H,14,15)
InChIKeyJAUIWPMPYYXTDY-UHFFFAOYSA-N
XLogP1.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.42
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-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-(2-methoxyethylsulfanyl)acetamide?
The IUPAC name of N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-(2-methoxyethylsulfanyl)acetamide (CID 65119195) is N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-(2-methoxyethylsulfanyl)acetamide.
What is the SMILES notation for N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-(2-methoxyethylsulfanyl)acetamide?
The canonical SMILES for N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-(2-methoxyethylsulfanyl)acetamide is COCCSCC(=O)NCC1(O)CCC(C)CC1.
What is the InChIKey of N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-(2-methoxyethylsulfanyl)acetamide?
The InChIKey is JAUIWPMPYYXTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-11-3-5-13(16,6-4-11)10-14-12(15)9-18-8-7-17-2/h11,16H,3-10H2,1-2H3,(H,14,15).
What are the key properties of N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-(2-methoxyethylsulfanyl)acetamide?
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-(2-methoxyethylsulfanyl)acetamide has a molecular weight of 275.41 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2-(2-methoxyethylsulfanyl)acetamide is sourced from PubChem (CID 65119195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).