4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol

C11H16FNOS — CID 79355899

IUPAC4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol
SMILESCC(C)(O)CCSc1cc(N)cc(F)c1
InChIInChI=1S/C11H16FNOS/c1-11(2,14)3-4-15-10-6-8(12)5-9(13)7-10/h5-7,14H,3-4,13H2,1-2H3
InChIKeyCODDXEOONGHDQO-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.66
Rot. Bonds4

About 4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol

4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol (PubChem CID 79355899) has the molecular formula C11H16FNOS and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol
PubChem CID79355899
Molecular FormulaC11H16FNOS
Molecular Weight229.32 g/mol
Exact Mass229.09
IUPAC Name4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol
SMILESCC(C)(O)CCSc1cc(N)cc(F)c1
InChIInChI=1S/C11H16FNOS/c1-11(2,14)3-4-15-10-6-8(12)5-9(13)7-10/h5-7,14H,3-4,13H2,1-2H3
InChIKeyCODDXEOONGHDQO-UHFFFAOYSA-N
XLogP2.66
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol?
The IUPAC name of 4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol (CID 79355899) is 4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol.
What is the SMILES notation for 4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol?
The canonical SMILES for 4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol is CC(C)(O)CCSc1cc(N)cc(F)c1.
What is the InChIKey of 4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol?
The InChIKey is CODDXEOONGHDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNOS/c1-11(2,14)3-4-15-10-6-8(12)5-9(13)7-10/h5-7,14H,3-4,13H2,1-2H3.
What are the key properties of 4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol?
4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol has a molecular weight of 229.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutan-2-ol is sourced from PubChem (CID 79355899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).