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

C17H15ClF2O2S — CID 58950493

IUPAC(1S)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]ethanol
SMILESC[C@H](O)[C@H]1COc2c(F)ccc(F)c2[C@@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF2O2S/c1-9(21)12-8-22-16-14(20)7-6-13(19)15(16)17(12)23-11-4-2-10(18)3-5-11/h2-7,9,12,17,21H,8H2,1H3/t9-,12+,17+/m0/s1
InChIKeyXYQIOBCZOLGCDM-DKRRZFASSA-N
MW356.82 g/mol
LogP4.84
Rot. Bonds3

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

(1S)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]ethanol (PubChem CID 58950493) has the molecular formula C17H15ClF2O2S and a molecular weight of 356.82 g/mol. Its IUPAC name is (1S)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]ethanol
PubChem CID58950493
Molecular FormulaC17H15ClF2O2S
Molecular Weight356.82 g/mol
Exact Mass356.04
IUPAC Name(1S)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]ethanol
SMILESC[C@H](O)[C@H]1COc2c(F)ccc(F)c2[C@@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF2O2S/c1-9(21)12-8-22-16-14(20)7-6-13(19)15(16)17(12)23-11-4-2-10(18)3-5-11/h2-7,9,12,17,21H,8H2,1H3/t9-,12+,17+/m0/s1
InChIKeyXYQIOBCZOLGCDM-DKRRZFASSA-N
XLogP4.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]ethanol?
The IUPAC name of (1S)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]ethanol (CID 58950493) is (1S)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]ethanol.
What is the SMILES notation for (1S)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]ethanol?
The canonical SMILES for (1S)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]ethanol is C[C@H](O)[C@H]1COc2c(F)ccc(F)c2[C@@H]1Sc1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]ethanol?
The InChIKey is XYQIOBCZOLGCDM-DKRRZFASSA-N. The full InChI is InChI=1S/C17H15ClF2O2S/c1-9(21)12-8-22-16-14(20)7-6-13(19)15(16)17(12)23-11-4-2-10(18)3-5-11/h2-7,9,12,17,21H,8H2,1H3/t9-,12+,17+/m0/s1.
What are the key properties of (1S)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]ethanol?
(1S)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]ethanol has a molecular weight of 356.82 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]ethanol is sourced from PubChem (CID 58950493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).