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

C26H37FOS — CID 67721423

IUPAC2-butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CCSc1ccc(C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C26H37FOS/c1-4-6-14-26(20-28,15-7-5-2)16-17-29-25-13-8-21(3)18-23(25)19-22-9-11-24(27)12-10-22/h8-13,18,28H,4-7,14-17,19-20H2,1-3H3
InChIKeyBNAIOKQFXGEWFJ-UHFFFAOYSA-N
MW416.65 g/mol
LogP7.57
Rot. Bonds13

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

2-butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol (PubChem CID 67721423) has the molecular formula C26H37FOS and a molecular weight of 416.65 g/mol. Its IUPAC name is 2-butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol.

Molecular Properties

Compound Name2-butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol
PubChem CID67721423
Molecular FormulaC26H37FOS
Molecular Weight416.65 g/mol
Exact Mass416.25
IUPAC Name2-butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CCSc1ccc(C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C26H37FOS/c1-4-6-14-26(20-28,15-7-5-2)16-17-29-25-13-8-21(3)18-23(25)19-22-9-11-24(27)12-10-22/h8-13,18,28H,4-7,14-17,19-20H2,1-3H3
InChIKeyBNAIOKQFXGEWFJ-UHFFFAOYSA-N
XLogP7.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol?
The IUPAC name of 2-butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol (CID 67721423) is 2-butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol.
What is the SMILES notation for 2-butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol?
The canonical SMILES for 2-butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol is CCCCC(CO)(CCCC)CCSc1ccc(C)cc1Cc1ccc(F)cc1.
What is the InChIKey of 2-butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol?
The InChIKey is BNAIOKQFXGEWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FOS/c1-4-6-14-26(20-28,15-7-5-2)16-17-29-25-13-8-21(3)18-23(25)19-22-9-11-24(27)12-10-22/h8-13,18,28H,4-7,14-17,19-20H2,1-3H3.
What are the key properties of 2-butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol?
2-butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol has a molecular weight of 416.65 g/mol, XLogP of 7.57, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol is sourced from PubChem (CID 67721423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).