2-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]phenol

C18H15F3O2S — CID 67836075

IUPAC2-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]phenol
SMILESCC1(C)C=C(c2ccccc2O)c2cc(SC(F)(F)F)ccc2O1
InChIInChI=1S/C18H15F3O2S/c1-17(2)10-14(12-5-3-4-6-15(12)22)13-9-11(24-18(19,20)21)7-8-16(13)23-17/h3-10,22H,1-2H3
InChIKeyURAWEOMFACBQDF-UHFFFAOYSA-N
MW352.38 g/mol
LogP5.61
Rot. Bonds2

About 2-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]phenol

2-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]phenol (PubChem CID 67836075) has the molecular formula C18H15F3O2S and a molecular weight of 352.38 g/mol. Its IUPAC name is 2-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]phenol.

Molecular Properties

Compound Name2-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]phenol
PubChem CID67836075
Molecular FormulaC18H15F3O2S
Molecular Weight352.38 g/mol
Exact Mass352.07
IUPAC Name2-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]phenol
SMILESCC1(C)C=C(c2ccccc2O)c2cc(SC(F)(F)F)ccc2O1
InChIInChI=1S/C18H15F3O2S/c1-17(2)10-14(12-5-3-4-6-15(12)22)13-9-11(24-18(19,20)21)7-8-16(13)23-17/h3-10,22H,1-2H3
InChIKeyURAWEOMFACBQDF-UHFFFAOYSA-N
XLogP5.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.38
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]phenol?
The IUPAC name of 2-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]phenol (CID 67836075) is 2-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]phenol.
What is the SMILES notation for 2-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]phenol?
The canonical SMILES for 2-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]phenol is CC1(C)C=C(c2ccccc2O)c2cc(SC(F)(F)F)ccc2O1.
What is the InChIKey of 2-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]phenol?
The InChIKey is URAWEOMFACBQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O2S/c1-17(2)10-14(12-5-3-4-6-15(12)22)13-9-11(24-18(19,20)21)7-8-16(13)23-17/h3-10,22H,1-2H3.
What are the key properties of 2-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]phenol?
2-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]phenol has a molecular weight of 352.38 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-6-(trifluoromethylsulfanyl)chromen-4-yl]phenol is sourced from PubChem (CID 67836075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).