1-cyclohexyl-N-methyl-2-(2-methylsulfonylethylsulfanyl)ethanamine

C12H25NO2S2 — CID 104754975

IUPAC1-cyclohexyl-N-methyl-2-(2-methylsulfonylethylsulfanyl)ethanamine
SMILESCNC(CSCCS(C)(=O)=O)C1CCCCC1
InChIInChI=1S/C12H25NO2S2/c1-13-12(11-6-4-3-5-7-11)10-16-8-9-17(2,14)15/h11-13H,3-10H2,1-2H3
InChIKeyDHVPEOJGHRFHOC-UHFFFAOYSA-N
MW279.47 g/mol
LogP1.93
Rot. Bonds7

About 1-cyclohexyl-N-methyl-2-(2-methylsulfonylethylsulfanyl)ethanamine

1-cyclohexyl-N-methyl-2-(2-methylsulfonylethylsulfanyl)ethanamine (PubChem CID 104754975) has the molecular formula C12H25NO2S2 and a molecular weight of 279.47 g/mol. Its IUPAC name is 1-cyclohexyl-N-methyl-2-(2-methylsulfonylethylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-cyclohexyl-N-methyl-2-(2-methylsulfonylethylsulfanyl)ethanamine
PubChem CID104754975
Molecular FormulaC12H25NO2S2
Molecular Weight279.47 g/mol
Exact Mass279.13
IUPAC Name1-cyclohexyl-N-methyl-2-(2-methylsulfonylethylsulfanyl)ethanamine
SMILESCNC(CSCCS(C)(=O)=O)C1CCCCC1
InChIInChI=1S/C12H25NO2S2/c1-13-12(11-6-4-3-5-7-11)10-16-8-9-17(2,14)15/h11-13H,3-10H2,1-2H3
InChIKeyDHVPEOJGHRFHOC-UHFFFAOYSA-N
XLogP1.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-cyclohexyl-N-methyl-2-(2-methylsulfonylethylsulfanyl)ethanamine?
The IUPAC name of 1-cyclohexyl-N-methyl-2-(2-methylsulfonylethylsulfanyl)ethanamine (CID 104754975) is 1-cyclohexyl-N-methyl-2-(2-methylsulfonylethylsulfanyl)ethanamine.
What is the SMILES notation for 1-cyclohexyl-N-methyl-2-(2-methylsulfonylethylsulfanyl)ethanamine?
The canonical SMILES for 1-cyclohexyl-N-methyl-2-(2-methylsulfonylethylsulfanyl)ethanamine is CNC(CSCCS(C)(=O)=O)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-N-methyl-2-(2-methylsulfonylethylsulfanyl)ethanamine?
The InChIKey is DHVPEOJGHRFHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S2/c1-13-12(11-6-4-3-5-7-11)10-16-8-9-17(2,14)15/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-cyclohexyl-N-methyl-2-(2-methylsulfonylethylsulfanyl)ethanamine?
1-cyclohexyl-N-methyl-2-(2-methylsulfonylethylsulfanyl)ethanamine has a molecular weight of 279.47 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-methyl-2-(2-methylsulfonylethylsulfanyl)ethanamine is sourced from PubChem (CID 104754975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).