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

C26H37FOS — CID 67627157

IUPAC2-butyl-2-[[4-ethyl-2-[(4-fluorophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CSc1ccc(CC)cc1Cc1ccc(F)cc1
InChIInChI=1S/C26H37FOS/c1-4-7-15-26(19-28,16-8-5-2)20-29-25-14-11-21(6-3)17-23(25)18-22-9-12-24(27)13-10-22/h9-14,17,28H,4-8,15-16,18-20H2,1-3H3
InChIKeyVZQHHTGZUJZSNL-UHFFFAOYSA-N
MW416.65 g/mol
LogP7.43
Rot. Bonds13

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

2-butyl-2-[[4-ethyl-2-[(4-fluorophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol (PubChem CID 67627157) has the molecular formula C26H37FOS and a molecular weight of 416.65 g/mol. Its IUPAC name is 2-butyl-2-[[4-ethyl-2-[(4-fluorophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol.

Molecular Properties

Compound Name2-butyl-2-[[4-ethyl-2-[(4-fluorophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
PubChem CID67627157
Molecular FormulaC26H37FOS
Molecular Weight416.65 g/mol
Exact Mass416.25
IUPAC Name2-butyl-2-[[4-ethyl-2-[(4-fluorophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CSc1ccc(CC)cc1Cc1ccc(F)cc1
InChIInChI=1S/C26H37FOS/c1-4-7-15-26(19-28,16-8-5-2)20-29-25-14-11-21(6-3)17-23(25)18-22-9-12-24(27)13-10-22/h9-14,17,28H,4-8,15-16,18-20H2,1-3H3
InChIKeyVZQHHTGZUJZSNL-UHFFFAOYSA-N
XLogP7.43
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 ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[[4-ethyl-2-[(4-fluorophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The IUPAC name of 2-butyl-2-[[4-ethyl-2-[(4-fluorophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol (CID 67627157) is 2-butyl-2-[[4-ethyl-2-[(4-fluorophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol.
What is the SMILES notation for 2-butyl-2-[[4-ethyl-2-[(4-fluorophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The canonical SMILES for 2-butyl-2-[[4-ethyl-2-[(4-fluorophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol is CCCCC(CO)(CCCC)CSc1ccc(CC)cc1Cc1ccc(F)cc1.
What is the InChIKey of 2-butyl-2-[[4-ethyl-2-[(4-fluorophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The InChIKey is VZQHHTGZUJZSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FOS/c1-4-7-15-26(19-28,16-8-5-2)20-29-25-14-11-21(6-3)17-23(25)18-22-9-12-24(27)13-10-22/h9-14,17,28H,4-8,15-16,18-20H2,1-3H3.
What are the key properties of 2-butyl-2-[[4-ethyl-2-[(4-fluorophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
2-butyl-2-[[4-ethyl-2-[(4-fluorophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol has a molecular weight of 416.65 g/mol, XLogP of 7.43, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[[4-ethyl-2-[(4-fluorophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol is sourced from PubChem (CID 67627157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).