2-tert-butylsulfanyl-N-(2-hydroxycyclohexyl)-N-methylacetamide

C13H25NO2S — CID 102635096

IUPAC2-tert-butylsulfanyl-N-(2-hydroxycyclohexyl)-N-methylacetamide
SMILESCN(C(=O)CSC(C)(C)C)C1CCCCC1O
InChIInChI=1S/C13H25NO2S/c1-13(2,3)17-9-12(16)14(4)10-7-5-6-8-11(10)15/h10-11,15H,5-9H2,1-4H3
InChIKeyMGFMHCAEVAWSJC-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.28
Rot. Bonds3

About 2-tert-butylsulfanyl-N-(2-hydroxycyclohexyl)-N-methylacetamide

2-tert-butylsulfanyl-N-(2-hydroxycyclohexyl)-N-methylacetamide (PubChem CID 102635096) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-(2-hydroxycyclohexyl)-N-methylacetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-(2-hydroxycyclohexyl)-N-methylacetamide
PubChem CID102635096
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name2-tert-butylsulfanyl-N-(2-hydroxycyclohexyl)-N-methylacetamide
SMILESCN(C(=O)CSC(C)(C)C)C1CCCCC1O
InChIInChI=1S/C13H25NO2S/c1-13(2,3)17-9-12(16)14(4)10-7-5-6-8-11(10)15/h10-11,15H,5-9H2,1-4H3
InChIKeyMGFMHCAEVAWSJC-UHFFFAOYSA-N
XLogP2.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-(2-hydroxycyclohexyl)-N-methylacetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-(2-hydroxycyclohexyl)-N-methylacetamide (CID 102635096) is 2-tert-butylsulfanyl-N-(2-hydroxycyclohexyl)-N-methylacetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-(2-hydroxycyclohexyl)-N-methylacetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-(2-hydroxycyclohexyl)-N-methylacetamide is CN(C(=O)CSC(C)(C)C)C1CCCCC1O.
What is the InChIKey of 2-tert-butylsulfanyl-N-(2-hydroxycyclohexyl)-N-methylacetamide?
The InChIKey is MGFMHCAEVAWSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-13(2,3)17-9-12(16)14(4)10-7-5-6-8-11(10)15/h10-11,15H,5-9H2,1-4H3.
What are the key properties of 2-tert-butylsulfanyl-N-(2-hydroxycyclohexyl)-N-methylacetamide?
2-tert-butylsulfanyl-N-(2-hydroxycyclohexyl)-N-methylacetamide has a molecular weight of 259.41 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-(2-hydroxycyclohexyl)-N-methylacetamide is sourced from PubChem (CID 102635096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).