1-(2-ethylbutylsulfanyl)-4-[(4-fluorophenyl)methoxymethyl]benzene

C20H25FOS — CID 90961756

IUPAC1-(2-ethylbutylsulfanyl)-4-[(4-fluorophenyl)methoxymethyl]benzene
SMILESCCC(CC)CSc1ccc(COCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H25FOS/c1-3-16(4-2)15-23-20-11-7-18(8-12-20)14-22-13-17-5-9-19(21)10-6-17/h5-12,16H,3-4,13-15H2,1-2H3
InChIKeyDQLRVHIBRQISEH-UHFFFAOYSA-N
MW332.48 g/mol
LogP6.07
Rot. Bonds9

About 1-(2-ethylbutylsulfanyl)-4-[(4-fluorophenyl)methoxymethyl]benzene

1-(2-ethylbutylsulfanyl)-4-[(4-fluorophenyl)methoxymethyl]benzene (PubChem CID 90961756) has the molecular formula C20H25FOS and a molecular weight of 332.48 g/mol. Its IUPAC name is 1-(2-ethylbutylsulfanyl)-4-[(4-fluorophenyl)methoxymethyl]benzene.

Molecular Properties

Compound Name1-(2-ethylbutylsulfanyl)-4-[(4-fluorophenyl)methoxymethyl]benzene
PubChem CID90961756
Molecular FormulaC20H25FOS
Molecular Weight332.48 g/mol
Exact Mass332.16
IUPAC Name1-(2-ethylbutylsulfanyl)-4-[(4-fluorophenyl)methoxymethyl]benzene
SMILESCCC(CC)CSc1ccc(COCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H25FOS/c1-3-16(4-2)15-23-20-11-7-18(8-12-20)14-22-13-17-5-9-19(21)10-6-17/h5-12,16H,3-4,13-15H2,1-2H3
InChIKeyDQLRVHIBRQISEH-UHFFFAOYSA-N
XLogP6.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutylsulfanyl)-4-[(4-fluorophenyl)methoxymethyl]benzene?
The IUPAC name of 1-(2-ethylbutylsulfanyl)-4-[(4-fluorophenyl)methoxymethyl]benzene (CID 90961756) is 1-(2-ethylbutylsulfanyl)-4-[(4-fluorophenyl)methoxymethyl]benzene.
What is the SMILES notation for 1-(2-ethylbutylsulfanyl)-4-[(4-fluorophenyl)methoxymethyl]benzene?
The canonical SMILES for 1-(2-ethylbutylsulfanyl)-4-[(4-fluorophenyl)methoxymethyl]benzene is CCC(CC)CSc1ccc(COCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-(2-ethylbutylsulfanyl)-4-[(4-fluorophenyl)methoxymethyl]benzene?
The InChIKey is DQLRVHIBRQISEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FOS/c1-3-16(4-2)15-23-20-11-7-18(8-12-20)14-22-13-17-5-9-19(21)10-6-17/h5-12,16H,3-4,13-15H2,1-2H3.
What are the key properties of 1-(2-ethylbutylsulfanyl)-4-[(4-fluorophenyl)methoxymethyl]benzene?
1-(2-ethylbutylsulfanyl)-4-[(4-fluorophenyl)methoxymethyl]benzene has a molecular weight of 332.48 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutylsulfanyl)-4-[(4-fluorophenyl)methoxymethyl]benzene is sourced from PubChem (CID 90961756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).