N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-methylsulfanylpropanamide

C12H23NO2S — CID 65119205

IUPACN-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCC1(O)CCC(C)CC1
InChIInChI=1S/C12H23NO2S/c1-10-3-6-12(15,7-4-10)9-13-11(14)5-8-16-2/h10,15H,3-9H2,1-2H3,(H,13,14)
InChIKeyZQMXFPJTWMLMLA-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.80
Rot. Bonds5

About N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-methylsulfanylpropanamide

N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-methylsulfanylpropanamide (PubChem CID 65119205) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-methylsulfanylpropanamide
PubChem CID65119205
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCC1(O)CCC(C)CC1
InChIInChI=1S/C12H23NO2S/c1-10-3-6-12(15,7-4-10)9-13-11(14)5-8-16-2/h10,15H,3-9H2,1-2H3,(H,13,14)
InChIKeyZQMXFPJTWMLMLA-UHFFFAOYSA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-methylsulfanylpropanamide (CID 65119205) is N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-methylsulfanylpropanamide is CSCCC(=O)NCC1(O)CCC(C)CC1.
What is the InChIKey of N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-methylsulfanylpropanamide?
The InChIKey is ZQMXFPJTWMLMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-10-3-6-12(15,7-4-10)9-13-11(14)5-8-16-2/h10,15H,3-9H2,1-2H3,(H,13,14).
What are the key properties of N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-methylsulfanylpropanamide?
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-methylsulfanylpropanamide has a molecular weight of 245.39 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 65119205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).