1-(1-fluoro-1-phenylsulfanylethyl)-4-(2-methylpropyl)benzene

C18H21FS — CID 86194214

IUPAC1-(1-fluoro-1-phenylsulfanylethyl)-4-(2-methylpropyl)benzene
SMILESCC(C)Cc1ccc(C(C)(F)Sc2ccccc2)cc1
InChIInChI=1S/C18H21FS/c1-14(2)13-15-9-11-16(12-10-15)18(3,19)20-17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3
InChIKeyLFSGNFRBYARAMH-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.82
Rot. Bonds5

About 1-(1-fluoro-1-phenylsulfanylethyl)-4-(2-methylpropyl)benzene

1-(1-fluoro-1-phenylsulfanylethyl)-4-(2-methylpropyl)benzene (PubChem CID 86194214) has the molecular formula C18H21FS and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-(1-fluoro-1-phenylsulfanylethyl)-4-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-(1-fluoro-1-phenylsulfanylethyl)-4-(2-methylpropyl)benzene
PubChem CID86194214
Molecular FormulaC18H21FS
Molecular Weight288.43 g/mol
Exact Mass288.13
IUPAC Name1-(1-fluoro-1-phenylsulfanylethyl)-4-(2-methylpropyl)benzene
SMILESCC(C)Cc1ccc(C(C)(F)Sc2ccccc2)cc1
InChIInChI=1S/C18H21FS/c1-14(2)13-15-9-11-16(12-10-15)18(3,19)20-17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3
InChIKeyLFSGNFRBYARAMH-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoro-1-phenylsulfanylethyl)-4-(2-methylpropyl)benzene?
The IUPAC name of 1-(1-fluoro-1-phenylsulfanylethyl)-4-(2-methylpropyl)benzene (CID 86194214) is 1-(1-fluoro-1-phenylsulfanylethyl)-4-(2-methylpropyl)benzene.
What is the SMILES notation for 1-(1-fluoro-1-phenylsulfanylethyl)-4-(2-methylpropyl)benzene?
The canonical SMILES for 1-(1-fluoro-1-phenylsulfanylethyl)-4-(2-methylpropyl)benzene is CC(C)Cc1ccc(C(C)(F)Sc2ccccc2)cc1.
What is the InChIKey of 1-(1-fluoro-1-phenylsulfanylethyl)-4-(2-methylpropyl)benzene?
The InChIKey is LFSGNFRBYARAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FS/c1-14(2)13-15-9-11-16(12-10-15)18(3,19)20-17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3.
What are the key properties of 1-(1-fluoro-1-phenylsulfanylethyl)-4-(2-methylpropyl)benzene?
1-(1-fluoro-1-phenylsulfanylethyl)-4-(2-methylpropyl)benzene has a molecular weight of 288.43 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoro-1-phenylsulfanylethyl)-4-(2-methylpropyl)benzene is sourced from PubChem (CID 86194214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).