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

C16H13ClF2O2S — CID 58950056

IUPAC[(3S,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol
SMILESOC[C@H]1COc2c(F)ccc(F)c2[C@@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClF2O2S/c17-10-1-3-11(4-2-10)22-16-9(7-20)8-21-15-13(19)6-5-12(18)14(15)16/h1-6,9,16,20H,7-8H2/t9-,16+/m0/s1
InChIKeyJBMLXMWYOOVGDM-XXFAHNHDSA-N
MW342.79 g/mol
LogP4.45
Rot. Bonds3

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

[(3S,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol (PubChem CID 58950056) has the molecular formula C16H13ClF2O2S and a molecular weight of 342.79 g/mol. Its IUPAC name is [(3S,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol
PubChem CID58950056
Molecular FormulaC16H13ClF2O2S
Molecular Weight342.79 g/mol
Exact Mass342.03
IUPAC Name[(3S,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol
SMILESOC[C@H]1COc2c(F)ccc(F)c2[C@@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClF2O2S/c17-10-1-3-11(4-2-10)22-16-9(7-20)8-21-15-13(19)6-5-12(18)14(15)16/h1-6,9,16,20H,7-8H2/t9-,16+/m0/s1
InChIKeyJBMLXMWYOOVGDM-XXFAHNHDSA-N
XLogP4.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol?
The IUPAC name of [(3S,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol (CID 58950056) is [(3S,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol?
The canonical SMILES for [(3S,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol is OC[C@H]1COc2c(F)ccc(F)c2[C@@H]1Sc1ccc(Cl)cc1.
What is the InChIKey of [(3S,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol?
The InChIKey is JBMLXMWYOOVGDM-XXFAHNHDSA-N. The full InChI is InChI=1S/C16H13ClF2O2S/c17-10-1-3-11(4-2-10)22-16-9(7-20)8-21-15-13(19)6-5-12(18)14(15)16/h1-6,9,16,20H,7-8H2/t9-,16+/m0/s1.
What are the key properties of [(3S,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol?
[(3S,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol has a molecular weight of 342.79 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]methanol is sourced from PubChem (CID 58950056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).