2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol

C25H35FOS — CID 22325199

IUPAC2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CSc1ccc(C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C25H35FOS/c1-4-6-14-25(18-27,15-7-5-2)19-28-24-13-8-20(3)16-22(24)17-21-9-11-23(26)12-10-21/h8-13,16,27H,4-7,14-15,17-19H2,1-3H3
InChIKeyIRMDDDHGMUGNNE-UHFFFAOYSA-N
MW402.62 g/mol
LogP7.18
Rot. Bonds12

About 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol

2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol (PubChem CID 22325199) has the molecular formula C25H35FOS and a molecular weight of 402.62 g/mol. Its IUPAC name is 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol.

Molecular Properties

Compound Name2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol
PubChem CID22325199
Molecular FormulaC25H35FOS
Molecular Weight402.62 g/mol
Exact Mass402.24
IUPAC Name2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CSc1ccc(C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C25H35FOS/c1-4-6-14-25(18-27,15-7-5-2)19-28-24-13-8-20(3)16-22(24)17-21-9-11-23(26)12-10-21/h8-13,16,27H,4-7,14-15,17-19H2,1-3H3
InChIKeyIRMDDDHGMUGNNE-UHFFFAOYSA-N
XLogP7.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol
CID 67721423
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
CID 88893746
2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol
CID 10670491
3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-propylheptanal
CID 59109048
(4-fluorophenyl)-[2-(hydroxymethyl)-4-methylphenyl]methanone
CID 20687997
1-fluoro-4-[1-(4-methylphenyl)pentyl]benzene
CID 59102457
2-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]hexan-1-ol
CID 66057665
2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
CID 43302719
[2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone
CID 23074217
2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol
CID 142736441
2-(2,3-dihydro-1H-inden-5-ylmethyl)-2-ethylhexan-1-ol
CID 66059336
4-bromo-1-[4-bromo-2-[(4-fluorophenyl)methyl]phenyl]sulfanyl-2-[(4-fluorophenyl)methyl]benzene
CID 141479328

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol?
The IUPAC name of 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol (CID 22325199) is 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol.
What is the SMILES notation for 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol?
The canonical SMILES for 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol is CCCCC(CO)(CCCC)CSc1ccc(C)cc1Cc1ccc(F)cc1.
What is the InChIKey of 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol?
The InChIKey is IRMDDDHGMUGNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FOS/c1-4-6-14-25(18-27,15-7-5-2)19-28-24-13-8-20(3)16-22(24)17-21-9-11-23(26)12-10-21/h8-13,16,27H,4-7,14-15,17-19H2,1-3H3.
What are the key properties of 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol?
2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol has a molecular weight of 402.62 g/mol, XLogP of 7.18, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol is sourced from PubChem (CID 22325199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).