2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexanal

C18H26BrFOS — CID 11326717

IUPAC2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexanal
SMILESCCCCC(C=O)(CCCC)CSc1ccc(F)cc1CBr
InChIInChI=1S/C18H26BrFOS/c1-3-5-9-18(13-21,10-6-4-2)14-22-17-8-7-16(20)11-15(17)12-19/h7-8,11,13H,3-6,9-10,12,14H2,1-2H3
InChIKeyWPGVGXHYFNWCKI-UHFFFAOYSA-N
MW389.37 g/mol
LogP6.38
Rot. Bonds11

About 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexanal

2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexanal (PubChem CID 11326717) has the molecular formula C18H26BrFOS and a molecular weight of 389.37 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexanal.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexanal
PubChem CID11326717
Molecular FormulaC18H26BrFOS
Molecular Weight389.37 g/mol
Exact Mass388.09
IUPAC Name2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexanal
SMILESCCCCC(C=O)(CCCC)CSc1ccc(F)cc1CBr
InChIInChI=1S/C18H26BrFOS/c1-3-5-9-18(13-21,10-6-4-2)14-22-17-8-7-16(20)11-15(17)12-19/h7-8,11,13H,3-6,9-10,12,14H2,1-2H3
InChIKeyWPGVGXHYFNWCKI-UHFFFAOYSA-N
XLogP6.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexanal?
The IUPAC name of 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexanal (CID 11326717) is 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexanal.
What is the SMILES notation for 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexanal?
The canonical SMILES for 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexanal is CCCCC(C=O)(CCCC)CSc1ccc(F)cc1CBr.
What is the InChIKey of 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexanal?
The InChIKey is WPGVGXHYFNWCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrFOS/c1-3-5-9-18(13-21,10-6-4-2)14-22-17-8-7-16(20)11-15(17)12-19/h7-8,11,13H,3-6,9-10,12,14H2,1-2H3.
What are the key properties of 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexanal?
2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexanal has a molecular weight of 389.37 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-4-fluorophenyl]sulfanylmethyl]-2-butylhexanal is sourced from PubChem (CID 11326717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).