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

C18H22F2O4S — CID 67803403

IUPAC1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylethanone
SMILESCS(=O)CC(=O)C1(C(OC2CCCCO2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H22F2O4S/c1-25(22)11-15(21)18(7-8-18)17(24-16-4-2-3-9-23-16)13-6-5-12(19)10-14(13)20/h5-6,10,16-17H,2-4,7-9,11H2,1H3
InChIKeyBYRCHILMMUELJI-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.28
Rot. Bonds7

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

1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylethanone (PubChem CID 67803403) has the molecular formula C18H22F2O4S and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylethanone.

Molecular Properties

Compound Name1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylethanone
PubChem CID67803403
Molecular FormulaC18H22F2O4S
Molecular Weight372.43 g/mol
Exact Mass372.12
IUPAC Name1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylethanone
SMILESCS(=O)CC(=O)C1(C(OC2CCCCO2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H22F2O4S/c1-25(22)11-15(21)18(7-8-18)17(24-16-4-2-3-9-23-16)13-6-5-12(19)10-14(13)20/h5-6,10,16-17H,2-4,7-9,11H2,1H3
InChIKeyBYRCHILMMUELJI-UHFFFAOYSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylethanone?
The IUPAC name of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylethanone (CID 67803403) is 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylethanone.
What is the SMILES notation for 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylethanone?
The canonical SMILES for 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylethanone is CS(=O)CC(=O)C1(C(OC2CCCCO2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylethanone?
The InChIKey is BYRCHILMMUELJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O4S/c1-25(22)11-15(21)18(7-8-18)17(24-16-4-2-3-9-23-16)13-6-5-12(19)10-14(13)20/h5-6,10,16-17H,2-4,7-9,11H2,1H3.
What are the key properties of 1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylethanone?
1-[1-[(2,4-difluorophenyl)-(oxan-2-yloxy)methyl]cyclopropyl]-2-methylsulfinylethanone has a molecular weight of 372.43 g/mol, XLogP of 3.28, 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-methylsulfinylethanone is sourced from PubChem (CID 67803403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).