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

C25H35FO2S — CID 21333699

IUPAC2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CSc1ccc(F)cc1Cc1cccc(OC)c1
InChIInChI=1S/C25H35FO2S/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/h8-12,16-17,27H,4-7,13-15,18-19H2,1-3H3
InChIKeyWIOITODSQUQECZ-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.88
Rot. Bonds13

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

2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol (PubChem CID 21333699) has the molecular formula C25H35FO2S and a molecular weight of 418.62 g/mol. Its IUPAC name is 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol.

Molecular Properties

Compound Name2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
PubChem CID21333699
Molecular FormulaC25H35FO2S
Molecular Weight418.62 g/mol
Exact Mass418.23
IUPAC Name2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CSc1ccc(F)cc1Cc1cccc(OC)c1
InChIInChI=1S/C25H35FO2S/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/h8-12,16-17,27H,4-7,13-15,18-19H2,1-3H3
InChIKeyWIOITODSQUQECZ-UHFFFAOYSA-N
XLogP6.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S,4R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11618302
(4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11582797
(4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11633742
2-[[2-(Hydroxymethyl)phenyl]sulfanylmethyl]-4-methoxyphenol
CID 13649567
Benzene, 1-fluoro-4-((2-(4-((1-methylethyl)thio)phenyl)-2-methylpropoxy)methyl)-2-phenoxy-
CID 3068494
3-(Benzenesulfinyl)-1,1,1-trifluoro-5-(4-methoxyphenyl)pentan-2-ol
CID 3000055
4-[2-(11-Hydroxyundecylsulfanyl)-2-(4-methoxyphenyl)ethyl]phenol
CID 10410461
Hnn7HX2xal
CID 11200929
(1R,4R,5R)-3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-1-oxo-4,5-dihydro-2H-1lambda4-benzothiepin-4-ol
CID 10598861
2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol
CID 10670491
1-(4-Fluorophenyl)sulfanyl-4-methoxy-2-methylbenzene
CID 102471547
(2S)-1-fluoro-2-(3-methoxyphenyl)-1-(phenylsulfonimidoyl)propan-2-ol
CID 135061129

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The IUPAC name of 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol (CID 21333699) is 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol.
What is the SMILES notation for 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The canonical SMILES for 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol is CCCCC(CO)(CCCC)CSc1ccc(F)cc1Cc1cccc(OC)c1.
What is the InChIKey of 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The InChIKey is WIOITODSQUQECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FO2S/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/h8-12,16-17,27H,4-7,13-15,18-19H2,1-3H3.
What are the key properties of 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol has a molecular weight of 418.62 g/mol, XLogP of 6.88, 13 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-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol is sourced from PubChem (CID 21333699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).