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

C21H21ClF2O3S — CID 58445293

IUPAC2-[(1R)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol
SMILESC=CC[C@@H](OCCO)[C@@H]1COc2c(F)ccc(F)c2[C@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClF2O3S/c1-2-3-18(26-11-10-25)15-12-27-20-17(24)9-8-16(23)19(20)21(15)28-14-6-4-13(22)5-7-14/h2,4-9,15,18,21,25H,1,3,10-12H2/t15-,18+,21-/m0/s1
InChIKeyKPSZFMXYUCRYHO-KLHJMIIUSA-N
MW426.91 g/mol
LogP5.41
Rot. Bonds8

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

2-[(1R)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol (PubChem CID 58445293) has the molecular formula C21H21ClF2O3S and a molecular weight of 426.91 g/mol. Its IUPAC name is 2-[(1R)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol.

Molecular Properties

Compound Name2-[(1R)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol
PubChem CID58445293
Molecular FormulaC21H21ClF2O3S
Molecular Weight426.91 g/mol
Exact Mass426.09
IUPAC Name2-[(1R)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol
SMILESC=CC[C@@H](OCCO)[C@@H]1COc2c(F)ccc(F)c2[C@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClF2O3S/c1-2-3-18(26-11-10-25)15-12-27-20-17(24)9-8-16(23)19(20)21(15)28-14-6-4-13(22)5-7-14/h2,4-9,15,18,21,25H,1,3,10-12H2/t15-,18+,21-/m0/s1
InChIKeyKPSZFMXYUCRYHO-KLHJMIIUSA-N
XLogP5.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.91
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol?
The IUPAC name of 2-[(1R)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol (CID 58445293) is 2-[(1R)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol.
What is the SMILES notation for 2-[(1R)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol?
The canonical SMILES for 2-[(1R)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol is C=CC[C@@H](OCCO)[C@@H]1COc2c(F)ccc(F)c2[C@H]1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-[(1R)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol?
The InChIKey is KPSZFMXYUCRYHO-KLHJMIIUSA-N. The full InChI is InChI=1S/C21H21ClF2O3S/c1-2-3-18(26-11-10-25)15-12-27-20-17(24)9-8-16(23)19(20)21(15)28-14-6-4-13(22)5-7-14/h2,4-9,15,18,21,25H,1,3,10-12H2/t15-,18+,21-/m0/s1.
What are the key properties of 2-[(1R)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol?
2-[(1R)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol has a molecular weight of 426.91 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[(3S,4S)-4-(4-chlorophenyl)sulfanyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]but-3-enoxy]ethanol is sourced from PubChem (CID 58445293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).