2-amino-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentan-1-ol

C9H21NO3S2 — CID 64808162

IUPAC2-amino-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentan-1-ol
SMILESCC(N)(CO)CCCSCCS(C)(=O)=O
InChIInChI=1S/C9H21NO3S2/c1-9(10,8-11)4-3-5-14-6-7-15(2,12)13/h11H,3-8,10H2,1-2H3
InChIKeyYPKMTXXHUIJEGD-UHFFFAOYSA-N
MW255.40 g/mol
LogP0.25
Rot. Bonds8

About 2-amino-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentan-1-ol

2-amino-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentan-1-ol (PubChem CID 64808162) has the molecular formula C9H21NO3S2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 2-amino-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentan-1-ol
PubChem CID64808162
Molecular FormulaC9H21NO3S2
Molecular Weight255.40 g/mol
Exact Mass255.10
IUPAC Name2-amino-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentan-1-ol
SMILESCC(N)(CO)CCCSCCS(C)(=O)=O
InChIInChI=1S/C9H21NO3S2/c1-9(10,8-11)4-3-5-14-6-7-15(2,12)13/h11H,3-8,10H2,1-2H3
InChIKeyYPKMTXXHUIJEGD-UHFFFAOYSA-N
XLogP0.25
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 50.25
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 2-amino-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentan-1-ol?
The IUPAC name of 2-amino-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentan-1-ol (CID 64808162) is 2-amino-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentan-1-ol?
The canonical SMILES for 2-amino-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentan-1-ol is CC(N)(CO)CCCSCCS(C)(=O)=O.
What is the InChIKey of 2-amino-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentan-1-ol?
The InChIKey is YPKMTXXHUIJEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S2/c1-9(10,8-11)4-3-5-14-6-7-15(2,12)13/h11H,3-8,10H2,1-2H3.
What are the key properties of 2-amino-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentan-1-ol?
2-amino-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentan-1-ol has a molecular weight of 255.40 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentan-1-ol is sourced from PubChem (CID 64808162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).