4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol

C13H15F3OS — CID 79956068

IUPAC4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol
SMILESCC1(C)CCSCC1(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H15F3OS/c1-12(2)5-6-18-7-13(12,17)8-3-4-9(14)11(16)10(8)15/h3-4,17H,5-7H2,1-2H3
InChIKeyPXQPMUWLQWCLOV-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.45
Rot. Bonds1

About 4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol

4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol (PubChem CID 79956068) has the molecular formula C13H15F3OS and a molecular weight of 276.32 g/mol. Its IUPAC name is 4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol.

Molecular Properties

Compound Name4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol
PubChem CID79956068
Molecular FormulaC13H15F3OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC Name4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol
SMILESCC1(C)CCSCC1(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H15F3OS/c1-12(2)5-6-18-7-13(12,17)8-3-4-9(14)11(16)10(8)15/h3-4,17H,5-7H2,1-2H3
InChIKeyPXQPMUWLQWCLOV-UHFFFAOYSA-N
XLogP3.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol?
The IUPAC name of 4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol (CID 79956068) is 4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol.
What is the SMILES notation for 4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol?
The canonical SMILES for 4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol is CC1(C)CCSCC1(O)c1ccc(F)c(F)c1F.
What is the InChIKey of 4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol?
The InChIKey is PXQPMUWLQWCLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3OS/c1-12(2)5-6-18-7-13(12,17)8-3-4-9(14)11(16)10(8)15/h3-4,17H,5-7H2,1-2H3.
What are the key properties of 4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol?
4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol has a molecular weight of 276.32 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol is sourced from PubChem (CID 79956068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).