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

C17H13F5O2S — CID 58445352

IUPAC[(3R,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]methanol
SMILESOC[C@@H]1COc2c(F)ccc(F)c2[C@H]1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F5O2S/c18-12-5-6-13(19)15-14(12)16(9(7-23)8-24-15)25-11-3-1-10(2-4-11)17(20,21)22/h1-6,9,16,23H,7-8H2/t9-,16+/m1/s1
InChIKeyGLOVEKJYPPKFEK-ABKXIKBNSA-N
MW376.35 g/mol
LogP4.82
Rot. Bonds3

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

[(3R,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]methanol (PubChem CID 58445352) has the molecular formula C17H13F5O2S and a molecular weight of 376.35 g/mol. Its IUPAC name is [(3R,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]methanol
PubChem CID58445352
Molecular FormulaC17H13F5O2S
Molecular Weight376.35 g/mol
Exact Mass376.06
IUPAC Name[(3R,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]methanol
SMILESOC[C@@H]1COc2c(F)ccc(F)c2[C@H]1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F5O2S/c18-12-5-6-13(19)15-14(12)16(9(7-23)8-24-15)25-11-3-1-10(2-4-11)17(20,21)22/h1-6,9,16,23H,7-8H2/t9-,16+/m1/s1
InChIKeyGLOVEKJYPPKFEK-ABKXIKBNSA-N
XLogP4.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]methanol?
The IUPAC name of [(3R,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]methanol (CID 58445352) is [(3R,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]methanol?
The canonical SMILES for [(3R,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]methanol is OC[C@@H]1COc2c(F)ccc(F)c2[C@H]1Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(3R,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]methanol?
The InChIKey is GLOVEKJYPPKFEK-ABKXIKBNSA-N. The full InChI is InChI=1S/C17H13F5O2S/c18-12-5-6-13(19)15-14(12)16(9(7-23)8-24-15)25-11-3-1-10(2-4-11)17(20,21)22/h1-6,9,16,23H,7-8H2/t9-,16+/m1/s1.
What are the key properties of [(3R,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]methanol?
[(3R,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]methanol has a molecular weight of 376.35 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-5,8-difluoro-4-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-3-yl]methanol is sourced from PubChem (CID 58445352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).