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

C17H27FOS — CID 86346272

IUPAC2-butyl-2-[(4-fluorophenyl)sulfanylmethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CSc1ccc(F)cc1
InChIInChI=1S/C17H27FOS/c1-3-5-11-17(13-19,12-6-4-2)14-20-16-9-7-15(18)8-10-16/h7-10,19H,3-6,11-14H2,1-2H3
InChIKeyIMGBYUZGBHUMAE-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.28
Rot. Bonds10

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

2-butyl-2-[(4-fluorophenyl)sulfanylmethyl]hexan-1-ol (PubChem CID 86346272) has the molecular formula C17H27FOS and a molecular weight of 298.47 g/mol. Its IUPAC name is 2-butyl-2-[(4-fluorophenyl)sulfanylmethyl]hexan-1-ol.

Molecular Properties

Compound Name2-butyl-2-[(4-fluorophenyl)sulfanylmethyl]hexan-1-ol
PubChem CID86346272
Molecular FormulaC17H27FOS
Molecular Weight298.47 g/mol
Exact Mass298.18
IUPAC Name2-butyl-2-[(4-fluorophenyl)sulfanylmethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CSc1ccc(F)cc1
InChIInChI=1S/C17H27FOS/c1-3-5-11-17(13-19,12-6-4-2)14-20-16-9-7-15(18)8-10-16/h7-10,19H,3-6,11-14H2,1-2H3
InChIKeyIMGBYUZGBHUMAE-UHFFFAOYSA-N
XLogP5.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.28
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-fluorophenyl)sulfanylmethyl]hexan-1-ol?
The IUPAC name of 2-butyl-2-[(4-fluorophenyl)sulfanylmethyl]hexan-1-ol (CID 86346272) is 2-butyl-2-[(4-fluorophenyl)sulfanylmethyl]hexan-1-ol.
What is the SMILES notation for 2-butyl-2-[(4-fluorophenyl)sulfanylmethyl]hexan-1-ol?
The canonical SMILES for 2-butyl-2-[(4-fluorophenyl)sulfanylmethyl]hexan-1-ol is CCCCC(CO)(CCCC)CSc1ccc(F)cc1.
What is the InChIKey of 2-butyl-2-[(4-fluorophenyl)sulfanylmethyl]hexan-1-ol?
The InChIKey is IMGBYUZGBHUMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FOS/c1-3-5-11-17(13-19,12-6-4-2)14-20-16-9-7-15(18)8-10-16/h7-10,19H,3-6,11-14H2,1-2H3.
What are the key properties of 2-butyl-2-[(4-fluorophenyl)sulfanylmethyl]hexan-1-ol?
2-butyl-2-[(4-fluorophenyl)sulfanylmethyl]hexan-1-ol has a molecular weight of 298.47 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[(4-fluorophenyl)sulfanylmethyl]hexan-1-ol is sourced from PubChem (CID 86346272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).