1,1,1-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)propan-2-ol

C6H6F3NOS2 — CID 63900644

IUPAC1,1,1-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)propan-2-ol
SMILESOC(CSc1nccs1)C(F)(F)F
InChIInChI=1S/C6H6F3NOS2/c7-6(8,9)4(11)3-13-5-10-1-2-12-5/h1-2,4,11H,3H2
InChIKeyKRCBQVPCFKHYDE-UHFFFAOYSA-N
MW229.25 g/mol
LogP2.16
Rot. Bonds3

About 1,1,1-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)propan-2-ol

1,1,1-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)propan-2-ol (PubChem CID 63900644) has the molecular formula C6H6F3NOS2 and a molecular weight of 229.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)propan-2-ol
PubChem CID63900644
Molecular FormulaC6H6F3NOS2
Molecular Weight229.25 g/mol
Exact Mass228.98
IUPAC Name1,1,1-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)propan-2-ol
SMILESOC(CSc1nccs1)C(F)(F)F
InChIInChI=1S/C6H6F3NOS2/c7-6(8,9)4(11)3-13-5-10-1-2-12-5/h1-2,4,11H,3H2
InChIKeyKRCBQVPCFKHYDE-UHFFFAOYSA-N
XLogP2.16
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 52.16
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-3-(1,3-thiazol-2-ylsulfanyl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)propan-2-ol (CID 63900644) is 1,1,1-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)propan-2-ol is OC(CSc1nccs1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)propan-2-ol?
The InChIKey is KRCBQVPCFKHYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NOS2/c7-6(8,9)4(11)3-13-5-10-1-2-12-5/h1-2,4,11H,3H2.
What are the key properties of 1,1,1-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)propan-2-ol?
1,1,1-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)propan-2-ol has a molecular weight of 229.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(1,3-thiazol-2-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 63900644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).