[2-[2-butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone

C26H35FO3S — CID 20728367

IUPAC[2-[2-butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone
SMILESCCCCC(CO)(CCCC)CSc1ccc(F)cc1C(=O)c1cccc(COC)c1
InChIInChI=1S/C26H35FO3S/c1-4-6-13-26(18-28,14-7-5-2)19-31-24-12-11-22(27)16-23(24)25(29)21-10-8-9-20(15-21)17-30-3/h8-12,15-16,28H,4-7,13-14,17-19H2,1-3H3
InChIKeyLEGYPMKUPRVNCT-UHFFFAOYSA-N
MW446.63 g/mol
LogP6.65
Rot. Bonds14

About [2-[2-butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone

[2-[2-butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone (PubChem CID 20728367) has the molecular formula C26H35FO3S and a molecular weight of 446.63 g/mol. Its IUPAC name is [2-[2-butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-[2-butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone
PubChem CID20728367
Molecular FormulaC26H35FO3S
Molecular Weight446.63 g/mol
Exact Mass446.23
IUPAC Name[2-[2-butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone
SMILESCCCCC(CO)(CCCC)CSc1ccc(F)cc1C(=O)c1cccc(COC)c1
InChIInChI=1S/C26H35FO3S/c1-4-6-13-26(18-28,14-7-5-2)19-31-24-12-11-22(27)16-23(24)25(29)21-10-8-9-20(15-21)17-30-3/h8-12,15-16,28H,4-7,13-14,17-19H2,1-3H3
InChIKeyLEGYPMKUPRVNCT-UHFFFAOYSA-N
XLogP6.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-{[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]thio}benzoate
CID 2826069
1-(9-Fluoro-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanone
CID 15567804
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]sulfanylmethyl]hexanal
CID 20728380
Methyl 2-phenacylsulfanyl-5-(trifluoromethyl)benzoate
CID 21544479
2-[2-(4-Fluorophenyl)-2-oxoethyl]sulfanyl-3-methylbenzoic acid
CID 21544488
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]sulfanyl-2,2-dimethylpropan-1-ol
CID 59109017
2-Butyl-2-[[4-fluoro-2-[3-(methoxymethyl)benzoyl]phenyl]sulfanylmethyl]hexanal
CID 60112368
2-(4-Ethylsulfanylphenyl)-1-(4-fluorophenyl)-2-hydroxyethanone
CID 67620909
Methyl 2-benzylsulfanyl-3-(2-fluoroethyl)benzoate
CID 67868273

Frequently Asked Questions

What is the IUPAC name of [2-[2-butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone?
The IUPAC name of [2-[2-butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone (CID 20728367) is [2-[2-butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for [2-[2-butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone?
The canonical SMILES for [2-[2-butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone is CCCCC(CO)(CCCC)CSc1ccc(F)cc1C(=O)c1cccc(COC)c1.
What is the InChIKey of [2-[2-butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone?
The InChIKey is LEGYPMKUPRVNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FO3S/c1-4-6-13-26(18-28,14-7-5-2)19-31-24-12-11-22(27)16-23(24)25(29)21-10-8-9-20(15-21)17-30-3/h8-12,15-16,28H,4-7,13-14,17-19H2,1-3H3.
What are the key properties of [2-[2-butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone?
[2-[2-butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone has a molecular weight of 446.63 g/mol, XLogP of 6.65, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-butyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-[3-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 20728367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).