2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol

C26H37FO2S — CID 20728379

IUPAC2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CSc1ccc(F)cc1Cc1cccc(COC)c1
InChIInChI=1S/C26H37FO2S/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/h8-12,15,17,28H,4-7,13-14,16,18-20H2,1-3H3
InChIKeyFIEOTYZQZUWKPW-UHFFFAOYSA-N
MW432.65 g/mol
LogP7.01
Rot. Bonds14

About 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol

2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol (PubChem CID 20728379) has the molecular formula C26H37FO2S and a molecular weight of 432.65 g/mol. Its IUPAC name is 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol.

Molecular Properties

Compound Name2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol
PubChem CID20728379
Molecular FormulaC26H37FO2S
Molecular Weight432.65 g/mol
Exact Mass432.25
IUPAC Name2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CSc1ccc(F)cc1Cc1cccc(COC)c1
InChIInChI=1S/C26H37FO2S/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/h8-12,15,17,28H,4-7,13-14,16,18-20H2,1-3H3
InChIKeyFIEOTYZQZUWKPW-UHFFFAOYSA-N
XLogP7.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol with MolForge

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Related Compounds

Hnn7HX2xal
CID 11200929
1-Fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene
CID 102287417
[2-(4-Fluorophenyl)sulfanyl-5-methylphenyl]methanol
CID 12275537
[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]hexanal
CID 20728380
2-Butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal
CID 20728381
3-Butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol
CID 20828972
2-Butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
CID 21333699
2-Butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol
CID 22325199
[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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The IUPAC name of 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol (CID 20728379) is 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol.
What is the SMILES notation for 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The canonical SMILES for 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol is CCCCC(CO)(CCCC)CSc1ccc(F)cc1Cc1cccc(COC)c1.
What is the InChIKey of 2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The InChIKey is FIEOTYZQZUWKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FO2S/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/h8-12,15,17,28H,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]hexan-1-ol?
2-butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol has a molecular weight of 432.65 g/mol, XLogP of 7.01, 14 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-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfanylmethyl]hexan-1-ol is sourced from PubChem (CID 20728379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).