2-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide

C15H29NO2S — CID 65119410

IUPAC2-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
SMILESCCCCSCC(=O)NCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C15H29NO2S/c1-4-5-10-19-11-13(17)16-12-15(18)8-6-14(2,3)7-9-15/h18H,4-12H2,1-3H3,(H,16,17)
InChIKeyZWGMOUWHAWNXMH-UHFFFAOYSA-N
MW287.47 g/mol
LogP2.97
Rot. Bonds7

About 2-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide

2-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide (PubChem CID 65119410) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is 2-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
PubChem CID65119410
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC Name2-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
SMILESCCCCSCC(=O)NCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C15H29NO2S/c1-4-5-10-19-11-13(17)16-12-15(18)8-6-14(2,3)7-9-15/h18H,4-12H2,1-3H3,(H,16,17)
InChIKeyZWGMOUWHAWNXMH-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide?
The IUPAC name of 2-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide (CID 65119410) is 2-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide.
What is the SMILES notation for 2-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide?
The canonical SMILES for 2-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide is CCCCSCC(=O)NCC1(O)CCC(C)(C)CC1.
What is the InChIKey of 2-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide?
The InChIKey is ZWGMOUWHAWNXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-4-5-10-19-11-13(17)16-12-15(18)8-6-14(2,3)7-9-15/h18H,4-12H2,1-3H3,(H,16,17).
What are the key properties of 2-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide?
2-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide has a molecular weight of 287.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide is sourced from PubChem (CID 65119410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).