3-hydroxy-5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one

C14H15F5O2S2 — CID 90336604

IUPAC3-hydroxy-5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
SMILESO=C1C=C(O)CC(CCSc2ccc(S(F)(F)(F)(F)F)cc2)C1
InChIInChI=1S/C14H15F5O2S2/c15-23(16,17,18,19)14-3-1-13(2-4-14)22-6-5-10-7-11(20)9-12(21)8-10/h1-4,9-10,20H,5-8H2
InChIKeyOFTKAVLSJNUOQQ-UHFFFAOYSA-N
MW374.40 g/mol
LogP6.25
Rot. Bonds5

About 3-hydroxy-5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one

3-hydroxy-5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one (PubChem CID 90336604) has the molecular formula C14H15F5O2S2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-hydroxy-5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
PubChem CID90336604
Molecular FormulaC14H15F5O2S2
Molecular Weight374.40 g/mol
Exact Mass374.04
IUPAC Name3-hydroxy-5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
SMILESO=C1C=C(O)CC(CCSc2ccc(S(F)(F)(F)(F)F)cc2)C1
InChIInChI=1S/C14H15F5O2S2/c15-23(16,17,18,19)14-3-1-13(2-4-14)22-6-5-10-7-11(20)9-12(21)8-10/h1-4,9-10,20H,5-8H2
InChIKeyOFTKAVLSJNUOQQ-UHFFFAOYSA-N
XLogP6.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.40
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one (CID 90336604) is 3-hydroxy-5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one is O=C1C=C(O)CC(CCSc2ccc(S(F)(F)(F)(F)F)cc2)C1.
What is the InChIKey of 3-hydroxy-5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The InChIKey is OFTKAVLSJNUOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F5O2S2/c15-23(16,17,18,19)14-3-1-13(2-4-14)22-6-5-10-7-11(20)9-12(21)8-10/h1-4,9-10,20H,5-8H2.
What are the key properties of 3-hydroxy-5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
3-hydroxy-5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one has a molecular weight of 374.40 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 90336604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).