2-[5-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol

C12H14F5NOS2 — CID 143118168

IUPAC2-[5-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol
SMILESCC1SC(c2ccc(S(F)(F)(F)(F)F)cc2)=NC1CCO
InChIInChI=1S/C12H14F5NOS2/c1-8-11(6-7-19)18-12(20-8)9-2-4-10(5-3-9)21(13,14,15,16)17/h2-5,8,11,19H,6-7H2,1H3
InChIKeyMOJZNYBRUSTGIM-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.98
Rot. Bonds4

About 2-[5-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol

2-[5-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol (PubChem CID 143118168) has the molecular formula C12H14F5NOS2 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[5-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[5-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol
PubChem CID143118168
Molecular FormulaC12H14F5NOS2
Molecular Weight347.37 g/mol
Exact Mass347.04
IUPAC Name2-[5-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol
SMILESCC1SC(c2ccc(S(F)(F)(F)(F)F)cc2)=NC1CCO
InChIInChI=1S/C12H14F5NOS2/c1-8-11(6-7-19)18-12(20-8)9-2-4-10(5-3-9)21(13,14,15,16)17/h2-5,8,11,19H,6-7H2,1H3
InChIKeyMOJZNYBRUSTGIM-UHFFFAOYSA-N
XLogP4.98
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol?
The IUPAC name of 2-[5-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol (CID 143118168) is 2-[5-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol.
What is the SMILES notation for 2-[5-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol?
The canonical SMILES for 2-[5-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol is CC1SC(c2ccc(S(F)(F)(F)(F)F)cc2)=NC1CCO.
What is the InChIKey of 2-[5-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol?
The InChIKey is MOJZNYBRUSTGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5NOS2/c1-8-11(6-7-19)18-12(20-8)9-2-4-10(5-3-9)21(13,14,15,16)17/h2-5,8,11,19H,6-7H2,1H3.
What are the key properties of 2-[5-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol?
2-[5-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol has a molecular weight of 347.37 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]ethanol is sourced from PubChem (CID 143118168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).