5,5-difluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazol-2-ol

C12H9F2NOS2 — CID 10891428

IUPAC5,5-difluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazol-2-ol
SMILESC#CCSC1(O)N=C(c2ccccc2)C(F)(F)S1
InChIInChI=1S/C12H9F2NOS2/c1-2-8-17-12(16)15-10(11(13,14)18-12)9-6-4-3-5-7-9/h1,3-7,16H,8H2
InChIKeyKMQXFOKHDCNZFU-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.79
Rot. Bonds3

About 5,5-difluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazol-2-ol

5,5-difluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazol-2-ol (PubChem CID 10891428) has the molecular formula C12H9F2NOS2 and a molecular weight of 285.34 g/mol. Its IUPAC name is 5,5-difluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazol-2-ol.

Molecular Properties

Compound Name5,5-difluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazol-2-ol
PubChem CID10891428
Molecular FormulaC12H9F2NOS2
Molecular Weight285.34 g/mol
Exact Mass285.01
IUPAC Name5,5-difluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazol-2-ol
SMILESC#CCSC1(O)N=C(c2ccccc2)C(F)(F)S1
InChIInChI=1S/C12H9F2NOS2/c1-2-8-17-12(16)15-10(11(13,14)18-12)9-6-4-3-5-7-9/h1,3-7,16H,8H2
InChIKeyKMQXFOKHDCNZFU-UHFFFAOYSA-N
XLogP2.79
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5,5-Difluoro-2-methylsulfanyl-4-phenyl-1,3-thiazol-2-ol
CID 10879863
2,5,5-Trifluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazole
CID 11087417
1-[(5,5-Difluoro-2-hydroxy-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one
CID 11120214
1-[(2,5,5-Trifluoro-4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one
CID 11130545
2,5,5-Trifluoro-2-methylsulfanyl-4-phenyl-1,3-thiazole
CID 11821447
4-(Trifluoromethyl)-2-phenyl-2-thiazolin-4-ol
CID 15717196
4-[3-(trifluoromethyl)phenyl]-5H-1,3-thiazol-2-one
CID 170923760

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazol-2-ol?
The IUPAC name of 5,5-difluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazol-2-ol (CID 10891428) is 5,5-difluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazol-2-ol.
What is the SMILES notation for 5,5-difluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazol-2-ol?
The canonical SMILES for 5,5-difluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazol-2-ol is C#CCSC1(O)N=C(c2ccccc2)C(F)(F)S1.
What is the InChIKey of 5,5-difluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazol-2-ol?
The InChIKey is KMQXFOKHDCNZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NOS2/c1-2-8-17-12(16)15-10(11(13,14)18-12)9-6-4-3-5-7-9/h1,3-7,16H,8H2.
What are the key properties of 5,5-difluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazol-2-ol?
5,5-difluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazol-2-ol has a molecular weight of 285.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-4-phenyl-2-prop-2-ynylsulfanyl-1,3-thiazol-2-ol is sourced from PubChem (CID 10891428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).