6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine

C12H27NO2S2 — CID 114125695

IUPAC6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine
SMILESCCCS(=O)(=O)CCNCCCCCCSC
InChIInChI=1S/C12H27NO2S2/c1-3-11-17(14,15)12-9-13-8-6-4-5-7-10-16-2/h13H,3-12H2,1-2H3
InChIKeyBFBPWSUCGDFUDG-UHFFFAOYSA-N
MW281.49 g/mol
LogP2.32
Rot. Bonds12

About 6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine

6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine (PubChem CID 114125695) has the molecular formula C12H27NO2S2 and a molecular weight of 281.49 g/mol. Its IUPAC name is 6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine.

Molecular Properties

Compound Name6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine
PubChem CID114125695
Molecular FormulaC12H27NO2S2
Molecular Weight281.49 g/mol
Exact Mass281.15
IUPAC Name6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine
SMILESCCCS(=O)(=O)CCNCCCCCCSC
InChIInChI=1S/C12H27NO2S2/c1-3-11-17(14,15)12-9-13-8-6-4-5-7-10-16-2/h13H,3-12H2,1-2H3
InChIKeyBFBPWSUCGDFUDG-UHFFFAOYSA-N
XLogP2.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 52.32
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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Related Compounds

2-methylsulfanyl-N-(2-propylsulfonylethyl)ethanamine
CID 106723762
N-(2-ethylsulfonylethyl)-3-methylsulfanylpropan-1-amine
CID 63964934
N-(4-methylsulfanylbutyl)decan-1-amine
CID 113487512
4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine
CID 106724466
3-(4-methylsulfanylbutylamino)propane-1-sulfonamide
CID 103087965
3-[2-(2-propylsulfonylethylamino)ethylsulfanyl]propan-1-ol
CID 106310342
N-(2-chloroethyl)-2-propylsulfonylethanamine
CID 106730959
2-methyl-3-methylsulfanyl-N-(2-propylsulfonylethyl)propan-1-amine
CID 106723768
N-(2-methylsulfanylethyl)decan-1-amine
CID 60669485
N-(5-methylsulfanylpentyl)ethanesulfonamide
CID 104922242
N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine
CID 106512908
2-[3-(2-propylsulfonylethylamino)propoxy]ethanol
CID 106309894

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine?
The IUPAC name of 6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine (CID 114125695) is 6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine.
What is the SMILES notation for 6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine?
The canonical SMILES for 6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine is CCCS(=O)(=O)CCNCCCCCCSC.
What is the InChIKey of 6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine?
The InChIKey is BFBPWSUCGDFUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S2/c1-3-11-17(14,15)12-9-13-8-6-4-5-7-10-16-2/h13H,3-12H2,1-2H3.
What are the key properties of 6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine?
6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine has a molecular weight of 281.49 g/mol, XLogP of 2.32, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine is sourced from PubChem (CID 114125695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).