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

C13H25NO2S — CID 65119374

IUPACN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C13H25NO2S/c1-12(2)5-7-13(16,8-6-12)10-14-11(15)4-9-17-3/h16H,4-10H2,1-3H3,(H,14,15)
InChIKeyPLQQTBNNDXIZML-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.19
Rot. Bonds5

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

N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-methylsulfanylpropanamide (PubChem CID 65119374) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-methylsulfanylpropanamide
PubChem CID65119374
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC NameN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C13H25NO2S/c1-12(2)5-7-13(16,8-6-12)10-14-11(15)4-9-17-3/h16H,4-10H2,1-3H3,(H,14,15)
InChIKeyPLQQTBNNDXIZML-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-methylsulfanylpropanamide (CID 65119374) is N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-methylsulfanylpropanamide is CSCCC(=O)NCC1(O)CCC(C)(C)CC1.
What is the InChIKey of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-methylsulfanylpropanamide?
The InChIKey is PLQQTBNNDXIZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-12(2)5-7-13(16,8-6-12)10-14-11(15)4-9-17-3/h16H,4-10H2,1-3H3,(H,14,15).
What are the key properties of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-methylsulfanylpropanamide?
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-methylsulfanylpropanamide has a molecular weight of 259.41 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 65119374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).