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

C15H29NO2S — CID 65119458

IUPAC2-tert-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
SMILESCC1(C)CCC(O)(CNC(=O)CSC(C)(C)C)CC1
InChIInChI=1S/C15H29NO2S/c1-13(2,3)19-10-12(17)16-11-15(18)8-6-14(4,5)7-9-15/h18H,6-11H2,1-5H3,(H,16,17)
InChIKeyNRUHFNKJUMJNRY-UHFFFAOYSA-N
MW287.47 g/mol
LogP2.97
Rot. Bonds4

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

2-tert-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide (PubChem CID 65119458) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
PubChem CID65119458
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC Name2-tert-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
SMILESCC1(C)CCC(O)(CNC(=O)CSC(C)(C)C)CC1
InChIInChI=1S/C15H29NO2S/c1-13(2,3)19-10-12(17)16-11-15(18)8-6-14(4,5)7-9-15/h18H,6-11H2,1-5H3,(H,16,17)
InChIKeyNRUHFNKJUMJNRY-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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

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Related Compounds

2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
CID 65119595
3-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-3-oxopropanoic acid
CID 65123311
1-tert-butyl-3-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]urea
CID 65121623
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-(propylamino)acetamide
CID 65120371
2-ethoxy-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
CID 65119187
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]hexanamide
CID 65118984
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]pent-4-enamide
CID 65119283
4-tert-butylsulfanyl-N-[(1-hydroxycyclohexyl)methyl]butanamide
CID 109379715
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-phenylacetamide
CID 65119076
3-(ethylamino)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]butanamide
CID 65120418
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-(4-methylphenyl)acetamide
CID 65119553
1-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-propylurea
CID 65121622

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide (CID 65119458) is 2-tert-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide is CC1(C)CCC(O)(CNC(=O)CSC(C)(C)C)CC1.
What is the InChIKey of 2-tert-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide?
The InChIKey is NRUHFNKJUMJNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-13(2,3)19-10-12(17)16-11-15(18)8-6-14(4,5)7-9-15/h18H,6-11H2,1-5H3,(H,16,17).
What are the key properties of 2-tert-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide?
2-tert-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide has a molecular weight of 287.47 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide is sourced from PubChem (CID 65119458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).