2-butyl-2-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]hexanal

C18H27FO2S — CID 11416150

IUPAC2-butyl-2-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]hexanal
SMILESCCCCC(C=O)(CCCC)CSc1ccc(F)cc1CO
InChIInChI=1S/C18H27FO2S/c1-3-5-9-18(13-21,10-6-4-2)14-22-17-8-7-16(19)11-15(17)12-20/h7-8,11,13,20H,3-6,9-10,12,14H2,1-2H3
InChIKeyIAILNIWTVLFYMQ-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.98
Rot. Bonds11

About 2-butyl-2-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]hexanal

2-butyl-2-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]hexanal (PubChem CID 11416150) has the molecular formula C18H27FO2S and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-butyl-2-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]hexanal.

Molecular Properties

Compound Name2-butyl-2-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]hexanal
PubChem CID11416150
Molecular FormulaC18H27FO2S
Molecular Weight326.48 g/mol
Exact Mass326.17
IUPAC Name2-butyl-2-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]hexanal
SMILESCCCCC(C=O)(CCCC)CSc1ccc(F)cc1CO
InChIInChI=1S/C18H27FO2S/c1-3-5-9-18(13-21,10-6-4-2)14-22-17-8-7-16(19)11-15(17)12-20/h7-8,11,13,20H,3-6,9-10,12,14H2,1-2H3
InChIKeyIAILNIWTVLFYMQ-UHFFFAOYSA-N
XLogP4.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]hexanal?
The IUPAC name of 2-butyl-2-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]hexanal (CID 11416150) is 2-butyl-2-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]hexanal.
What is the SMILES notation for 2-butyl-2-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]hexanal?
The canonical SMILES for 2-butyl-2-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]hexanal is CCCCC(C=O)(CCCC)CSc1ccc(F)cc1CO.
What is the InChIKey of 2-butyl-2-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]hexanal?
The InChIKey is IAILNIWTVLFYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FO2S/c1-3-5-9-18(13-21,10-6-4-2)14-22-17-8-7-16(19)11-15(17)12-20/h7-8,11,13,20H,3-6,9-10,12,14H2,1-2H3.
What are the key properties of 2-butyl-2-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]hexanal?
2-butyl-2-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]hexanal has a molecular weight of 326.48 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]hexanal is sourced from PubChem (CID 11416150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).