1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenyl)sulfanylphenyl]propan-2-ol

C16H12F6OS — CID 52949995

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenyl)sulfanylphenyl]propan-2-ol
SMILESCc1ccc(Sc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H12F6OS/c1-10-2-6-12(7-3-10)24-13-8-4-11(5-9-13)14(23,15(17,18)19)16(20,21)22/h2-9,23H,1H3
InChIKeyADCIMTWTMXLMQC-UHFFFAOYSA-N
MW366.33 g/mol
LogP5.46
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenyl)sulfanylphenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenyl)sulfanylphenyl]propan-2-ol (PubChem CID 52949995) has the molecular formula C16H12F6OS and a molecular weight of 366.33 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenyl)sulfanylphenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenyl)sulfanylphenyl]propan-2-ol
PubChem CID52949995
Molecular FormulaC16H12F6OS
Molecular Weight366.33 g/mol
Exact Mass366.05
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenyl)sulfanylphenyl]propan-2-ol
SMILESCc1ccc(Sc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H12F6OS/c1-10-2-6-12(7-3-10)24-13-8-4-11(5-9-13)14(23,15(17,18)19)16(20,21)22/h2-9,23H,1H3
InChIKeyADCIMTWTMXLMQC-UHFFFAOYSA-N
XLogP5.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.33
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenyl)sulfanylphenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenyl)sulfanylphenyl]propan-2-ol (CID 52949995) is 1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenyl)sulfanylphenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenyl)sulfanylphenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenyl)sulfanylphenyl]propan-2-ol is Cc1ccc(Sc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenyl)sulfanylphenyl]propan-2-ol?
The InChIKey is ADCIMTWTMXLMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6OS/c1-10-2-6-12(7-3-10)24-13-8-4-11(5-9-13)14(23,15(17,18)19)16(20,21)22/h2-9,23H,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenyl)sulfanylphenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenyl)sulfanylphenyl]propan-2-ol has a molecular weight of 366.33 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenyl)sulfanylphenyl]propan-2-ol is sourced from PubChem (CID 52949995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).