1-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-2-ol

C10H23NO3S2 — CID 64814646

IUPAC1-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-2-ol
SMILESCC(O)(CN)CCCCSCCS(C)(=O)=O
InChIInChI=1S/C10H23NO3S2/c1-10(12,9-11)5-3-4-6-15-7-8-16(2,13)14/h12H,3-9,11H2,1-2H3
InChIKeyFJPOVMCVTGAOCP-UHFFFAOYSA-N
MW269.43 g/mol
LogP0.64
Rot. Bonds9

About 1-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-2-ol

1-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-2-ol (PubChem CID 64814646) has the molecular formula C10H23NO3S2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 1-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-2-ol.

Molecular Properties

Compound Name1-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-2-ol
PubChem CID64814646
Molecular FormulaC10H23NO3S2
Molecular Weight269.43 g/mol
Exact Mass269.11
IUPAC Name1-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-2-ol
SMILESCC(O)(CN)CCCCSCCS(C)(=O)=O
InChIInChI=1S/C10H23NO3S2/c1-10(12,9-11)5-3-4-6-15-7-8-16(2,13)14/h12H,3-9,11H2,1-2H3
InChIKeyFJPOVMCVTGAOCP-UHFFFAOYSA-N
XLogP0.64
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-2-ol?
The IUPAC name of 1-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-2-ol (CID 64814646) is 1-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-2-ol.
What is the SMILES notation for 1-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-2-ol?
The canonical SMILES for 1-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-2-ol is CC(O)(CN)CCCCSCCS(C)(=O)=O.
What is the InChIKey of 1-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-2-ol?
The InChIKey is FJPOVMCVTGAOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO3S2/c1-10(12,9-11)5-3-4-6-15-7-8-16(2,13)14/h12H,3-9,11H2,1-2H3.
What are the key properties of 1-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-2-ol?
1-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-2-ol has a molecular weight of 269.43 g/mol, XLogP of 0.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-2-ol is sourced from PubChem (CID 64814646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).