2-amino-2-methyl-6-pentylsulfanylhexan-1-ol

C12H27NOS — CID 107764656

IUPAC2-amino-2-methyl-6-pentylsulfanylhexan-1-ol
SMILESCCCCCSCCCCC(C)(N)CO
InChIInChI=1S/C12H27NOS/c1-3-4-6-9-15-10-7-5-8-12(2,13)11-14/h14H,3-11,13H2,1-2H3
InChIKeyJABRYYOWENGSKE-UHFFFAOYSA-N
MW233.42 g/mol
LogP2.79
Rot. Bonds10

About 2-amino-2-methyl-6-pentylsulfanylhexan-1-ol

2-amino-2-methyl-6-pentylsulfanylhexan-1-ol (PubChem CID 107764656) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is 2-amino-2-methyl-6-pentylsulfanylhexan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-6-pentylsulfanylhexan-1-ol
PubChem CID107764656
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC Name2-amino-2-methyl-6-pentylsulfanylhexan-1-ol
SMILESCCCCCSCCCCC(C)(N)CO
InChIInChI=1S/C12H27NOS/c1-3-4-6-9-15-10-7-5-8-12(2,13)11-14/h14H,3-11,13H2,1-2H3
InChIKeyJABRYYOWENGSKE-UHFFFAOYSA-N
XLogP2.79
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-6-pentylsulfanylhexan-1-ol?
The IUPAC name of 2-amino-2-methyl-6-pentylsulfanylhexan-1-ol (CID 107764656) is 2-amino-2-methyl-6-pentylsulfanylhexan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-6-pentylsulfanylhexan-1-ol?
The canonical SMILES for 2-amino-2-methyl-6-pentylsulfanylhexan-1-ol is CCCCCSCCCCC(C)(N)CO.
What is the InChIKey of 2-amino-2-methyl-6-pentylsulfanylhexan-1-ol?
The InChIKey is JABRYYOWENGSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-3-4-6-9-15-10-7-5-8-12(2,13)11-14/h14H,3-11,13H2,1-2H3.
What are the key properties of 2-amino-2-methyl-6-pentylsulfanylhexan-1-ol?
2-amino-2-methyl-6-pentylsulfanylhexan-1-ol has a molecular weight of 233.42 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-6-pentylsulfanylhexan-1-ol is sourced from PubChem (CID 107764656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).