3-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine

C12H25NO2S2 — CID 64717984

IUPAC3-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine
SMILESCCCNC1CCCC(SCCS(C)(=O)=O)C1
InChIInChI=1S/C12H25NO2S2/c1-3-7-13-11-5-4-6-12(10-11)16-8-9-17(2,14)15/h11-13H,3-10H2,1-2H3
InChIKeyJXRXYFDOLFBJTG-UHFFFAOYSA-N
MW279.47 g/mol
LogP2.08
Rot. Bonds7

About 3-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine

3-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine (PubChem CID 64717984) has the molecular formula C12H25NO2S2 and a molecular weight of 279.47 g/mol. Its IUPAC name is 3-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine.

Molecular Properties

Compound Name3-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine
PubChem CID64717984
Molecular FormulaC12H25NO2S2
Molecular Weight279.47 g/mol
Exact Mass279.13
IUPAC Name3-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine
SMILESCCCNC1CCCC(SCCS(C)(=O)=O)C1
InChIInChI=1S/C12H25NO2S2/c1-3-7-13-11-5-4-6-12(10-11)16-8-9-17(2,14)15/h11-13H,3-10H2,1-2H3
InChIKeyJXRXYFDOLFBJTG-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine?
The IUPAC name of 3-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine (CID 64717984) is 3-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine.
What is the SMILES notation for 3-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine?
The canonical SMILES for 3-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine is CCCNC1CCCC(SCCS(C)(=O)=O)C1.
What is the InChIKey of 3-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine?
The InChIKey is JXRXYFDOLFBJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S2/c1-3-7-13-11-5-4-6-12(10-11)16-8-9-17(2,14)15/h11-13H,3-10H2,1-2H3.
What are the key properties of 3-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine?
3-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine has a molecular weight of 279.47 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine is sourced from PubChem (CID 64717984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).