(7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one

C17H18F2O3S — CID 126547034

IUPAC(7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
SMILESCSc1cc(F)c(C[C@H](C)[C@]23CCC(=O)C=C2OCO3)cc1F
InChIInChI=1S/C17H18F2O3S/c1-10(5-11-6-14(19)15(23-2)8-13(11)18)17-4-3-12(20)7-16(17)21-9-22-17/h6-8,10H,3-5,9H2,1-2H3/t10-,17+/m0/s1
InChIKeyRWPATMBYILERMG-DYZYQPBXSA-N
MW340.39 g/mol
LogP3.86
Rot. Bonds4

About (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one

(7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126547034) has the molecular formula C17H18F2O3S and a molecular weight of 340.39 g/mol. Its IUPAC name is (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126547034
Molecular FormulaC17H18F2O3S
Molecular Weight340.39 g/mol
Exact Mass340.09
IUPAC Name(7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
SMILESCSc1cc(F)c(C[C@H](C)[C@]23CCC(=O)C=C2OCO3)cc1F
InChIInChI=1S/C17H18F2O3S/c1-10(5-11-6-14(19)15(23-2)8-13(11)18)17-4-3-12(20)7-16(17)21-9-22-17/h6-8,10H,3-5,9H2,1-2H3/t10-,17+/m0/s1
InChIKeyRWPATMBYILERMG-DYZYQPBXSA-N
XLogP3.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one (CID 126547034) is (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one is CSc1cc(F)c(C[C@H](C)[C@]23CCC(=O)C=C2OCO3)cc1F.
What is the InChIKey of (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is RWPATMBYILERMG-DYZYQPBXSA-N. The full InChI is InChI=1S/C17H18F2O3S/c1-10(5-11-6-14(19)15(23-2)8-13(11)18)17-4-3-12(20)7-16(17)21-9-22-17/h6-8,10H,3-5,9H2,1-2H3/t10-,17+/m0/s1.
What are the key properties of (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
(7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 340.39 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126547034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).