1-amino-6-(2-fluorophenyl)sulfanyl-2-methylhexan-2-ol

C13H20FNOS — CID 64812156

IUPAC1-amino-6-(2-fluorophenyl)sulfanyl-2-methylhexan-2-ol
SMILESCC(O)(CN)CCCCSc1ccccc1F
InChIInChI=1S/C13H20FNOS/c1-13(16,10-15)8-4-5-9-17-12-7-3-2-6-11(12)14/h2-3,6-7,16H,4-5,8-10,15H2,1H3
InChIKeySRGQMHGGCHRMPH-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.80
Rot. Bonds7

About 1-amino-6-(2-fluorophenyl)sulfanyl-2-methylhexan-2-ol

1-amino-6-(2-fluorophenyl)sulfanyl-2-methylhexan-2-ol (PubChem CID 64812156) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is 1-amino-6-(2-fluorophenyl)sulfanyl-2-methylhexan-2-ol.

Molecular Properties

Compound Name1-amino-6-(2-fluorophenyl)sulfanyl-2-methylhexan-2-ol
PubChem CID64812156
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name1-amino-6-(2-fluorophenyl)sulfanyl-2-methylhexan-2-ol
SMILESCC(O)(CN)CCCCSc1ccccc1F
InChIInChI=1S/C13H20FNOS/c1-13(16,10-15)8-4-5-9-17-12-7-3-2-6-11(12)14/h2-3,6-7,16H,4-5,8-10,15H2,1H3
InChIKeySRGQMHGGCHRMPH-UHFFFAOYSA-N
XLogP2.80
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.80
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 1-amino-6-(2-fluorophenyl)sulfanyl-2-methylhexan-2-ol?
The IUPAC name of 1-amino-6-(2-fluorophenyl)sulfanyl-2-methylhexan-2-ol (CID 64812156) is 1-amino-6-(2-fluorophenyl)sulfanyl-2-methylhexan-2-ol.
What is the SMILES notation for 1-amino-6-(2-fluorophenyl)sulfanyl-2-methylhexan-2-ol?
The canonical SMILES for 1-amino-6-(2-fluorophenyl)sulfanyl-2-methylhexan-2-ol is CC(O)(CN)CCCCSc1ccccc1F.
What is the InChIKey of 1-amino-6-(2-fluorophenyl)sulfanyl-2-methylhexan-2-ol?
The InChIKey is SRGQMHGGCHRMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-13(16,10-15)8-4-5-9-17-12-7-3-2-6-11(12)14/h2-3,6-7,16H,4-5,8-10,15H2,1H3.
What are the key properties of 1-amino-6-(2-fluorophenyl)sulfanyl-2-methylhexan-2-ol?
1-amino-6-(2-fluorophenyl)sulfanyl-2-methylhexan-2-ol has a molecular weight of 257.37 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-(2-fluorophenyl)sulfanyl-2-methylhexan-2-ol is sourced from PubChem (CID 64812156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).