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

C25H33FO2S — CID 20728382

IUPAC2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexanal
SMILESCCCCC(C=O)(CCCC)CSc1ccc(F)cc1Cc1cccc(OC)c1
InChIInChI=1S/C25H33FO2S/c1-4-6-13-25(18-27,14-7-5-2)19-29-24-12-11-22(26)17-21(24)15-20-9-8-10-23(16-20)28-3/h8-12,16-18H,4-7,13-15,19H2,1-3H3
InChIKeyZXUSEPHKWVCMBQ-UHFFFAOYSA-N
MW416.60 g/mol
LogP7.08
Rot. Bonds13

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

2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexanal (PubChem CID 20728382) has the molecular formula C25H33FO2S and a molecular weight of 416.60 g/mol. Its IUPAC name is 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexanal.

Molecular Properties

Compound Name2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexanal
PubChem CID20728382
Molecular FormulaC25H33FO2S
Molecular Weight416.60 g/mol
Exact Mass416.22
IUPAC Name2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexanal
SMILESCCCCC(C=O)(CCCC)CSc1ccc(F)cc1Cc1cccc(OC)c1
InChIInChI=1S/C25H33FO2S/c1-4-6-13-25(18-27,14-7-5-2)19-29-24-12-11-22(26)17-21(24)15-20-9-8-10-23(16-20)28-3/h8-12,16-18H,4-7,13-15,19H2,1-3H3
InChIKeyZXUSEPHKWVCMBQ-UHFFFAOYSA-N
XLogP7.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-Butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexanal
CID 20728380
2-Butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal
CID 20728383

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexanal?
The IUPAC name of 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexanal (CID 20728382) is 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexanal.
What is the SMILES notation for 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexanal?
The canonical SMILES for 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexanal is CCCCC(C=O)(CCCC)CSc1ccc(F)cc1Cc1cccc(OC)c1.
What is the InChIKey of 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexanal?
The InChIKey is ZXUSEPHKWVCMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FO2S/c1-4-6-13-25(18-27,14-7-5-2)19-29-24-12-11-22(26)17-21(24)15-20-9-8-10-23(16-20)28-3/h8-12,16-18H,4-7,13-15,19H2,1-3H3.
What are the key properties of 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexanal?
2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexanal has a molecular weight of 416.60 g/mol, XLogP of 7.08, 13 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-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexanal is sourced from PubChem (CID 20728382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).