2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal

C26H35FO2S — CID 20728380

IUPAC2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal
SMILESCCCCC(C=O)(CCCC)CSc1ccc(F)cc1Cc1cccc(COC)c1
InChIInChI=1S/C26H35FO2S/c1-4-6-13-26(19-28,14-7-5-2)20-30-25-12-11-24(27)17-23(25)16-21-9-8-10-22(15-21)18-29-3/h8-12,15,17,19H,4-7,13-14,16,18,20H2,1-3H3
InChIKeyHTQYJIJJHFTZLE-UHFFFAOYSA-N
MW430.63 g/mol
LogP7.22
Rot. Bonds14

About 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal

2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal (PubChem CID 20728380) has the molecular formula C26H35FO2S and a molecular weight of 430.63 g/mol. Its IUPAC name is 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal.

Molecular Properties

Compound Name2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal
PubChem CID20728380
Molecular FormulaC26H35FO2S
Molecular Weight430.63 g/mol
Exact Mass430.23
IUPAC Name2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal
SMILESCCCCC(C=O)(CCCC)CSc1ccc(F)cc1Cc1cccc(COC)c1
InChIInChI=1S/C26H35FO2S/c1-4-6-13-26(19-28,14-7-5-2)20-30-25-12-11-24(27)17-23(25)16-21-9-8-10-22(15-21)18-29-3/h8-12,15,17,19H,4-7,13-14,16,18,20H2,1-3H3
InChIKeyHTQYJIJJHFTZLE-UHFFFAOYSA-N
XLogP7.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal with MolForge

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Related Compounds

MQ2FP5UN37
CID 10550701
2-Butyl-2-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]hexanal
CID 11416150
[2-[2-Butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone
CID 20728367
2-Butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol
CID 20728379
2-Butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal
CID 20728381
2-Butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexanal
CID 20728382
Methyl 2-benzylsulfanyl-3-(1-fluoroethyl)benzoate
CID 54360757
[5-Fluoro-2-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]-[3-(methoxymethyl)phenyl]methanone
CID 59108980
3-[4-Fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonyl-2,2-dimethylpropanal
CID 59109009
3-[4-Fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropan-1-ol
CID 59109017
3-[4-Fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanyl-2,2-dimethylpropanal
CID 59109039
2-Butyl-2-[[4-fluoro-2-[3-(methoxymethyl)benzoyl]phenyl]sulfanylmethyl]hexanal
CID 60112368

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal?
The IUPAC name of 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal (CID 20728380) is 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal.
What is the SMILES notation for 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal?
The canonical SMILES for 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal is CCCCC(C=O)(CCCC)CSc1ccc(F)cc1Cc1cccc(COC)c1.
What is the InChIKey of 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal?
The InChIKey is HTQYJIJJHFTZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FO2S/c1-4-6-13-26(19-28,14-7-5-2)20-30-25-12-11-24(27)17-23(25)16-21-9-8-10-22(15-21)18-29-3/h8-12,15,17,19H,4-7,13-14,16,18,20H2,1-3H3.
What are the key properties of 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal?
2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal has a molecular weight of 430.63 g/mol, XLogP of 7.22, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal is sourced from PubChem (CID 20728380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).