3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptanal

C25H33FOS — CID 21333738

IUPAC3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptanal
SMILESCCCCC(CC=O)(CCCC)Sc1ccc(C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C25H33FOS/c1-4-6-14-25(16-17-27,15-7-5-2)28-24-13-8-20(3)18-22(24)19-21-9-11-23(26)12-10-21/h8-13,17-18H,4-7,14-16,19H2,1-3H3
InChIKeyJXEWWOFWPKGKEC-UHFFFAOYSA-N
MW400.60 g/mol
LogP7.53
Rot. Bonds12

About 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptanal

3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptanal (PubChem CID 21333738) has the molecular formula C25H33FOS and a molecular weight of 400.60 g/mol. Its IUPAC name is 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptanal.

Molecular Properties

Compound Name3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptanal
PubChem CID21333738
Molecular FormulaC25H33FOS
Molecular Weight400.60 g/mol
Exact Mass400.22
IUPAC Name3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptanal
SMILESCCCCC(CC=O)(CCCC)Sc1ccc(C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C25H33FOS/c1-4-6-14-25(16-17-27,15-7-5-2)28-24-13-8-20(3)18-22(24)19-21-9-11-23(26)12-10-21/h8-13,17-18H,4-7,14-16,19H2,1-3H3
InChIKeyJXEWWOFWPKGKEC-UHFFFAOYSA-N
XLogP7.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptanal?
The IUPAC name of 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptanal (CID 21333738) is 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptanal.
What is the SMILES notation for 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptanal?
The canonical SMILES for 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptanal is CCCCC(CC=O)(CCCC)Sc1ccc(C)cc1Cc1ccc(F)cc1.
What is the InChIKey of 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptanal?
The InChIKey is JXEWWOFWPKGKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FOS/c1-4-6-14-25(16-17-27,15-7-5-2)28-24-13-8-20(3)18-22(24)19-21-9-11-23(26)12-10-21/h8-13,17-18H,4-7,14-16,19H2,1-3H3.
What are the key properties of 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptanal?
3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptanal has a molecular weight of 400.60 g/mol, XLogP of 7.53, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptanal is sourced from PubChem (CID 21333738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).