1-amino-5-(4-fluorophenyl)sulfanyl-2-methylpentan-2-ol

C12H18FNOS — CID 64814874

IUPAC1-amino-5-(4-fluorophenyl)sulfanyl-2-methylpentan-2-ol
SMILESCC(O)(CN)CCCSc1ccc(F)cc1
InChIInChI=1S/C12H18FNOS/c1-12(15,9-14)7-2-8-16-11-5-3-10(13)4-6-11/h3-6,15H,2,7-9,14H2,1H3
InChIKeyWXDMMXARSHZLSQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.41
Rot. Bonds6

About 1-amino-5-(4-fluorophenyl)sulfanyl-2-methylpentan-2-ol

1-amino-5-(4-fluorophenyl)sulfanyl-2-methylpentan-2-ol (PubChem CID 64814874) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-amino-5-(4-fluorophenyl)sulfanyl-2-methylpentan-2-ol.

Molecular Properties

Compound Name1-amino-5-(4-fluorophenyl)sulfanyl-2-methylpentan-2-ol
PubChem CID64814874
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name1-amino-5-(4-fluorophenyl)sulfanyl-2-methylpentan-2-ol
SMILESCC(O)(CN)CCCSc1ccc(F)cc1
InChIInChI=1S/C12H18FNOS/c1-12(15,9-14)7-2-8-16-11-5-3-10(13)4-6-11/h3-6,15H,2,7-9,14H2,1H3
InChIKeyWXDMMXARSHZLSQ-UHFFFAOYSA-N
XLogP2.41
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.41
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-5-(4-fluorophenyl)sulfanyl-2-methylpentan-2-ol?
The IUPAC name of 1-amino-5-(4-fluorophenyl)sulfanyl-2-methylpentan-2-ol (CID 64814874) is 1-amino-5-(4-fluorophenyl)sulfanyl-2-methylpentan-2-ol.
What is the SMILES notation for 1-amino-5-(4-fluorophenyl)sulfanyl-2-methylpentan-2-ol?
The canonical SMILES for 1-amino-5-(4-fluorophenyl)sulfanyl-2-methylpentan-2-ol is CC(O)(CN)CCCSc1ccc(F)cc1.
What is the InChIKey of 1-amino-5-(4-fluorophenyl)sulfanyl-2-methylpentan-2-ol?
The InChIKey is WXDMMXARSHZLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-12(15,9-14)7-2-8-16-11-5-3-10(13)4-6-11/h3-6,15H,2,7-9,14H2,1H3.
What are the key properties of 1-amino-5-(4-fluorophenyl)sulfanyl-2-methylpentan-2-ol?
1-amino-5-(4-fluorophenyl)sulfanyl-2-methylpentan-2-ol has a molecular weight of 243.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-(4-fluorophenyl)sulfanyl-2-methylpentan-2-ol is sourced from PubChem (CID 64814874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).