1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one

C19H24F2O4S — CID 67803385

IUPAC1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one
SMILESCC(C(=O)C1(C(OC2CCCCO2)c2ccc(F)cc2F)CC1)S(C)=O
InChIInChI=1S/C19H24F2O4S/c1-12(26(2)23)17(22)19(8-9-19)18(25-16-5-3-4-10-24-16)14-7-6-13(20)11-15(14)21/h6-7,11-12,16,18H,3-5,8-10H2,1-2H3
InChIKeyNBQRXWGSIOAKQZ-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.67
Rot. Bonds7

About 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one

1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one (PubChem CID 67803385) has the molecular formula C19H24F2O4S and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one.

Molecular Properties

Compound Name1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one
PubChem CID67803385
Molecular FormulaC19H24F2O4S
Molecular Weight386.46 g/mol
Exact Mass386.14
IUPAC Name1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one
SMILESCC(C(=O)C1(C(OC2CCCCO2)c2ccc(F)cc2F)CC1)S(C)=O
InChIInChI=1S/C19H24F2O4S/c1-12(26(2)23)17(22)19(8-9-19)18(25-16-5-3-4-10-24-16)14-7-6-13(20)11-15(14)21/h6-7,11-12,16,18H,3-5,8-10H2,1-2H3
InChIKeyNBQRXWGSIOAKQZ-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one?
The IUPAC name of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one (CID 67803385) is 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one.
What is the SMILES notation for 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one?
The canonical SMILES for 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one is CC(C(=O)C1(C(OC2CCCCO2)c2ccc(F)cc2F)CC1)S(C)=O.
What is the InChIKey of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one?
The InChIKey is NBQRXWGSIOAKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2O4S/c1-12(26(2)23)17(22)19(8-9-19)18(25-16-5-3-4-10-24-16)14-7-6-13(20)11-15(14)21/h6-7,11-12,16,18H,3-5,8-10H2,1-2H3.
What are the key properties of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one?
1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one has a molecular weight of 386.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylpropan-1-one is sourced from PubChem (CID 67803385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).