1,1,1-trifluoro-2-[2-(2-methylpropylsulfanyl)-1,3-thiazol-5-yl]butan-2-ol

C11H16F3NOS2 — CID 71167285

IUPAC1,1,1-trifluoro-2-[2-(2-methylpropylsulfanyl)-1,3-thiazol-5-yl]butan-2-ol
SMILESCCC(O)(c1cnc(SCC(C)C)s1)C(F)(F)F
InChIInChI=1S/C11H16F3NOS2/c1-4-10(16,11(12,13)14)8-5-15-9(18-8)17-6-7(2)3/h5,7,16H,4,6H2,1-3H3
InChIKeyYEFDZWBLDCWPBR-UHFFFAOYSA-N
MW299.38 g/mol
LogP4.05
Rot. Bonds5

About 1,1,1-trifluoro-2-[2-(2-methylpropylsulfanyl)-1,3-thiazol-5-yl]butan-2-ol

1,1,1-trifluoro-2-[2-(2-methylpropylsulfanyl)-1,3-thiazol-5-yl]butan-2-ol (PubChem CID 71167285) has the molecular formula C11H16F3NOS2 and a molecular weight of 299.38 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[2-(2-methylpropylsulfanyl)-1,3-thiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[2-(2-methylpropylsulfanyl)-1,3-thiazol-5-yl]butan-2-ol
PubChem CID71167285
Molecular FormulaC11H16F3NOS2
Molecular Weight299.38 g/mol
Exact Mass299.06
IUPAC Name1,1,1-trifluoro-2-[2-(2-methylpropylsulfanyl)-1,3-thiazol-5-yl]butan-2-ol
SMILESCCC(O)(c1cnc(SCC(C)C)s1)C(F)(F)F
InChIInChI=1S/C11H16F3NOS2/c1-4-10(16,11(12,13)14)8-5-15-9(18-8)17-6-7(2)3/h5,7,16H,4,6H2,1-3H3
InChIKeyYEFDZWBLDCWPBR-UHFFFAOYSA-N
XLogP4.05
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[2-(2-methylpropylsulfanyl)-1,3-thiazol-5-yl]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[2-(2-methylpropylsulfanyl)-1,3-thiazol-5-yl]butan-2-ol (CID 71167285) is 1,1,1-trifluoro-2-[2-(2-methylpropylsulfanyl)-1,3-thiazol-5-yl]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[2-(2-methylpropylsulfanyl)-1,3-thiazol-5-yl]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[2-(2-methylpropylsulfanyl)-1,3-thiazol-5-yl]butan-2-ol is CCC(O)(c1cnc(SCC(C)C)s1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[2-(2-methylpropylsulfanyl)-1,3-thiazol-5-yl]butan-2-ol?
The InChIKey is YEFDZWBLDCWPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NOS2/c1-4-10(16,11(12,13)14)8-5-15-9(18-8)17-6-7(2)3/h5,7,16H,4,6H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-2-[2-(2-methylpropylsulfanyl)-1,3-thiazol-5-yl]butan-2-ol?
1,1,1-trifluoro-2-[2-(2-methylpropylsulfanyl)-1,3-thiazol-5-yl]butan-2-ol has a molecular weight of 299.38 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[2-(2-methylpropylsulfanyl)-1,3-thiazol-5-yl]butan-2-ol is sourced from PubChem (CID 71167285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).