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

C20H22F2O3S — CID 126508414

IUPAC(6S,7aR)-7a-[1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2(C(C)Cc3cc(F)c(SC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C20H22F2O3S/c1-4-5-13-10-20(19(9-17(13)23)24-11-25-20)12(2)6-14-7-16(22)18(26-3)8-15(14)21/h4,7-9,12-13H,1,5-6,10-11H2,2-3H3/t12?,13-,20+/m0/s1
InChIKeyILVZSXSULYXEHW-RMBSTPDVSA-N
MW380.46 g/mol
LogP4.66
Rot. Bonds6

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

(6S,7aR)-7a-[1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126508414) has the molecular formula C20H22F2O3S and a molecular weight of 380.46 g/mol. Its IUPAC name is (6S,7aR)-7a-[1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(6S,7aR)-7a-[1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126508414
Molecular FormulaC20H22F2O3S
Molecular Weight380.46 g/mol
Exact Mass380.13
IUPAC Name(6S,7aR)-7a-[1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=CC[C@H]1C[C@]2(C(C)Cc3cc(F)c(SC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C20H22F2O3S/c1-4-5-13-10-20(19(9-17(13)23)24-11-25-20)12(2)6-14-7-16(22)18(26-3)8-15(14)21/h4,7-9,12-13H,1,5-6,10-11H2,2-3H3/t12?,13-,20+/m0/s1
InChIKeyILVZSXSULYXEHW-RMBSTPDVSA-N
XLogP4.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.66
H-Bond Donors ≤ 50
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 (6S,7aR)-7a-[1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (6S,7aR)-7a-[1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one (CID 126508414) is (6S,7aR)-7a-[1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (6S,7aR)-7a-[1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (6S,7aR)-7a-[1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is C=CC[C@H]1C[C@]2(C(C)Cc3cc(F)c(SC)cc3F)OCOC2=CC1=O.
What is the InChIKey of (6S,7aR)-7a-[1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is ILVZSXSULYXEHW-RMBSTPDVSA-N. The full InChI is InChI=1S/C20H22F2O3S/c1-4-5-13-10-20(19(9-17(13)23)24-11-25-20)12(2)6-14-7-16(22)18(26-3)8-15(14)21/h4,7-9,12-13H,1,5-6,10-11H2,2-3H3/t12?,13-,20+/m0/s1.
What are the key properties of (6S,7aR)-7a-[1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-7a-[1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 380.46 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-7a-[1-(2,5-difluoro-4-methylsulfanylphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126508414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).