2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol

C25H35FO3S — CID 10670491

IUPAC2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)C[S@@](=O)c1ccc(F)cc1Cc1ccc(OC)cc1
InChIInChI=1S/C25H35FO3S/c1-4-6-14-25(18-27,15-7-5-2)19-30(28)24-13-10-22(26)17-21(24)16-20-8-11-23(29-3)12-9-20/h8-13,17,27H,4-7,14-16,18-19H2,1-3H3/t30-/m1/s1
InChIKeyZWOAMAWIOPPTKS-SSEXGKCCSA-N
MW434.62 g/mol
LogP5.89
Rot. Bonds13

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

2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol (PubChem CID 10670491) has the molecular formula C25H35FO3S and a molecular weight of 434.62 g/mol. Its IUPAC name is 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol.

Molecular Properties

Compound Name2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol
PubChem CID10670491
Molecular FormulaC25H35FO3S
Molecular Weight434.62 g/mol
Exact Mass434.23
IUPAC Name2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)C[S@@](=O)c1ccc(F)cc1Cc1ccc(OC)cc1
InChIInChI=1S/C25H35FO3S/c1-4-6-14-25(18-27,15-7-5-2)19-30(28)24-13-10-22(26)17-21(24)16-20-8-11-23(29-3)12-9-20/h8-13,17,27H,4-7,14-16,18-19H2,1-3H3/t30-/m1/s1
InChIKeyZWOAMAWIOPPTKS-SSEXGKCCSA-N
XLogP5.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-Fluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-1-methoxy-benzene
CID 9902810
(3S,4R,5R)-3-butyl-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 9865846
5-(3-Fluoro-4-methoxy-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10571335
(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
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
1-Fluoro-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene
CID 70680967
Benzene, 1-methoxy-4-(1-(phenylthio)pentyl)-
CID 208881
Benzene, 1-methoxy-4-(1-(phenylthio)propyl)-
CID 3045429
p-(2-Methyl-1-(phenylthio)propyl)anisole
CID 3045431
Benzene, 1-methoxy-4-(1-(phenylthio)butyl)-
CID 3045432

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol?
The IUPAC name of 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol (CID 10670491) is 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol.
What is the SMILES notation for 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol?
The canonical SMILES for 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol is CCCCC(CO)(CCCC)C[S@@](=O)c1ccc(F)cc1Cc1ccc(OC)cc1.
What is the InChIKey of 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol?
The InChIKey is ZWOAMAWIOPPTKS-SSEXGKCCSA-N. The full InChI is InChI=1S/C25H35FO3S/c1-4-6-14-25(18-27,15-7-5-2)19-30(28)24-13-10-22(26)17-21(24)16-20-8-11-23(29-3)12-9-20/h8-13,17,27H,4-7,14-16,18-19H2,1-3H3/t30-/m1/s1.
What are the key properties of 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol?
2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol has a molecular weight of 434.62 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol is sourced from PubChem (CID 10670491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).