2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one

C20H19F2NO3S — CID 67912029

IUPAC2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
SMILESCC1(C)Oc2ccc(SC(F)F)cc2[C@H](N2Cc3ccccc3C2=O)[C@H]1O
InChIInChI=1S/C20H19F2NO3S/c1-20(2)17(24)16(23-10-11-5-3-4-6-13(11)18(23)25)14-9-12(27-19(21)22)7-8-15(14)26-20/h3-9,16-17,19,24H,10H2,1-2H3/t16-,17+/m0/s1
InChIKeyPTFYBFDPVGNRRS-DLBZAZTESA-N
MW391.44 g/mol
LogP4.23
Rot. Bonds3

About 2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one

2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one (PubChem CID 67912029) has the molecular formula C20H19F2NO3S and a molecular weight of 391.44 g/mol. Its IUPAC name is 2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
PubChem CID67912029
Molecular FormulaC20H19F2NO3S
Molecular Weight391.44 g/mol
Exact Mass391.11
IUPAC Name2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
SMILESCC1(C)Oc2ccc(SC(F)F)cc2[C@H](N2Cc3ccccc3C2=O)[C@H]1O
InChIInChI=1S/C20H19F2NO3S/c1-20(2)17(24)16(23-10-11-5-3-4-6-13(11)18(23)25)14-9-12(27-19(21)22)7-8-15(14)26-20/h3-9,16-17,19,24H,10H2,1-2H3/t16-,17+/m0/s1
InChIKeyPTFYBFDPVGNRRS-DLBZAZTESA-N
XLogP4.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one (CID 67912029) is 2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one is CC1(C)Oc2ccc(SC(F)F)cc2[C@H](N2Cc3ccccc3C2=O)[C@H]1O.
What is the InChIKey of 2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one?
The InChIKey is PTFYBFDPVGNRRS-DLBZAZTESA-N. The full InChI is InChI=1S/C20H19F2NO3S/c1-20(2)17(24)16(23-10-11-5-3-4-6-13(11)18(23)25)14-9-12(27-19(21)22)7-8-15(14)26-20/h3-9,16-17,19,24H,10H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one?
2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one has a molecular weight of 391.44 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 67912029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).