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

C19H23FO4S — CID 126509628

IUPAC(6S,7aR)-6-ethylsulfanyl-7a-[1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
SMILESCCS[C@H]1C[C@]2(C(C)Cc3ccc(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C19H23FO4S/c1-4-25-17-10-19(18(9-16(17)21)23-11-24-19)12(2)7-13-5-6-14(22-3)8-15(13)20/h5-6,8-9,12,17H,4,7,10-11H2,1-3H3/t12?,17-,19+/m0/s1
InChIKeyOUOZYGOUJFAAHD-SCTOPSOGSA-N
MW366.45 g/mol
LogP3.73
Rot. Bonds6

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

(6S,7aR)-6-ethylsulfanyl-7a-[1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126509628) has the molecular formula C19H23FO4S and a molecular weight of 366.45 g/mol. Its IUPAC name is (6S,7aR)-6-ethylsulfanyl-7a-[1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(6S,7aR)-6-ethylsulfanyl-7a-[1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126509628
Molecular FormulaC19H23FO4S
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name(6S,7aR)-6-ethylsulfanyl-7a-[1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
SMILESCCS[C@H]1C[C@]2(C(C)Cc3ccc(OC)cc3F)OCOC2=CC1=O
InChIInChI=1S/C19H23FO4S/c1-4-25-17-10-19(18(9-16(17)21)23-11-24-19)12(2)7-13-5-6-14(22-3)8-15(13)20/h5-6,8-9,12,17H,4,7,10-11H2,1-3H3/t12?,17-,19+/m0/s1
InChIKeyOUOZYGOUJFAAHD-SCTOPSOGSA-N
XLogP3.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-6-ethylsulfanyl-7a-[1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (6S,7aR)-6-ethylsulfanyl-7a-[1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one (CID 126509628) is (6S,7aR)-6-ethylsulfanyl-7a-[1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (6S,7aR)-6-ethylsulfanyl-7a-[1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (6S,7aR)-6-ethylsulfanyl-7a-[1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one is CCS[C@H]1C[C@]2(C(C)Cc3ccc(OC)cc3F)OCOC2=CC1=O.
What is the InChIKey of (6S,7aR)-6-ethylsulfanyl-7a-[1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is OUOZYGOUJFAAHD-SCTOPSOGSA-N. The full InChI is InChI=1S/C19H23FO4S/c1-4-25-17-10-19(18(9-16(17)21)23-11-24-19)12(2)7-13-5-6-14(22-3)8-15(13)20/h5-6,8-9,12,17H,4,7,10-11H2,1-3H3/t12?,17-,19+/m0/s1.
What are the key properties of (6S,7aR)-6-ethylsulfanyl-7a-[1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-6-ethylsulfanyl-7a-[1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 366.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-6-ethylsulfanyl-7a-[1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126509628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).