1-[(3S,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]ethanol

C18H15F5O2S — CID 58445339

IUPAC1-[(3S,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]ethanol
SMILESCC(O)[C@@H]1COc2c(F)ccc(F)c2[C@H]1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F5O2S/c1-9(24)12-8-25-16-14(20)7-6-13(19)15(16)17(12)26-11-4-2-10(3-5-11)18(21,22)23/h2-7,9,12,17,24H,8H2,1H3/t9?,12-,17-/m0/s1
InChIKeyDJVIVFLAYHGSNC-AHZGDOOCSA-N
MW390.37 g/mol
LogP5.21
Rot. Bonds3

About 1-[(3S,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]ethanol

1-[(3S,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]ethanol (PubChem CID 58445339) has the molecular formula C18H15F5O2S and a molecular weight of 390.37 g/mol. Its IUPAC name is 1-[(3S,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]ethanol.

Molecular Properties

Compound Name1-[(3S,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]ethanol
PubChem CID58445339
Molecular FormulaC18H15F5O2S
Molecular Weight390.37 g/mol
Exact Mass390.07
IUPAC Name1-[(3S,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]ethanol
SMILESCC(O)[C@@H]1COc2c(F)ccc(F)c2[C@H]1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F5O2S/c1-9(24)12-8-25-16-14(20)7-6-13(19)15(16)17(12)26-11-4-2-10(3-5-11)18(21,22)23/h2-7,9,12,17,24H,8H2,1H3/t9?,12-,17-/m0/s1
InChIKeyDJVIVFLAYHGSNC-AHZGDOOCSA-N
XLogP5.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.37
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]ethanol?
The IUPAC name of 1-[(3S,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]ethanol (CID 58445339) is 1-[(3S,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]ethanol.
What is the SMILES notation for 1-[(3S,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]ethanol?
The canonical SMILES for 1-[(3S,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]ethanol is CC(O)[C@@H]1COc2c(F)ccc(F)c2[C@H]1Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(3S,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]ethanol?
The InChIKey is DJVIVFLAYHGSNC-AHZGDOOCSA-N. The full InChI is InChI=1S/C18H15F5O2S/c1-9(24)12-8-25-16-14(20)7-6-13(19)15(16)17(12)26-11-4-2-10(3-5-11)18(21,22)23/h2-7,9,12,17,24H,8H2,1H3/t9?,12-,17-/m0/s1.
What are the key properties of 1-[(3S,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]ethanol?
1-[(3S,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]ethanol has a molecular weight of 390.37 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]ethanol is sourced from PubChem (CID 58445339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).