[2-[2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone

C22H26FNO4S — CID 58460952

IUPAC[2-[2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone
SMILESCCCCC(CC)(CO)CSc1ccc(F)cc1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H26FNO4S/c1-3-5-11-22(4-2,14-25)15-29-20-10-9-17(23)13-19(20)21(26)16-7-6-8-18(12-16)24(27)28/h6-10,12-13,25H,3-5,11,14-15H2,1-2H3
InChIKeyJCMCOHTVEKTKHB-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.64
Rot. Bonds11

About [2-[2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone

[2-[2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone (PubChem CID 58460952) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is [2-[2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-[2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone
PubChem CID58460952
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name[2-[2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone
SMILESCCCCC(CC)(CO)CSc1ccc(F)cc1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H26FNO4S/c1-3-5-11-22(4-2,14-25)15-29-20-10-9-17(23)13-19(20)21(26)16-7-6-8-18(12-16)24(27)28/h6-10,12-13,25H,3-5,11,14-15H2,1-2H3
InChIKeyJCMCOHTVEKTKHB-UHFFFAOYSA-N
XLogP5.64
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone?
The IUPAC name of [2-[2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone (CID 58460952) is [2-[2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [2-[2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone?
The canonical SMILES for [2-[2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone is CCCCC(CC)(CO)CSc1ccc(F)cc1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone?
The InChIKey is JCMCOHTVEKTKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-3-5-11-22(4-2,14-25)15-29-20-10-9-17(23)13-19(20)21(26)16-7-6-8-18(12-16)24(27)28/h6-10,12-13,25H,3-5,11,14-15H2,1-2H3.
What are the key properties of [2-[2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone?
[2-[2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone has a molecular weight of 419.52 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 58460952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).