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

C22H26FNO3S — CID 89130507

IUPAC[2-[(2S)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrosophenyl)methanone
SMILESCCCC[C@@](CC)(CO)CSc1ccc(F)cc1C(=O)c1cccc(N=O)c1
InChIInChI=1S/C22H26FNO3S/c1-3-5-11-22(4-2,14-25)15-28-20-10-9-17(23)13-19(20)21(26)16-7-6-8-18(12-16)24-27/h6-10,12-13,25H,3-5,11,14-15H2,1-2H3/t22-/m0/s1
InChIKeyTVVCDYAHKXWABA-QFIPXVFZSA-N
MW403.52 g/mol
LogP6.13
Rot. Bonds11

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

[2-[(2S)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrosophenyl)methanone (PubChem CID 89130507) has the molecular formula C22H26FNO3S and a molecular weight of 403.52 g/mol. Its IUPAC name is [2-[(2S)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrosophenyl)methanone.

Molecular Properties

Compound Name[2-[(2S)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrosophenyl)methanone
PubChem CID89130507
Molecular FormulaC22H26FNO3S
Molecular Weight403.52 g/mol
Exact Mass403.16
IUPAC Name[2-[(2S)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrosophenyl)methanone
SMILESCCCC[C@@](CC)(CO)CSc1ccc(F)cc1C(=O)c1cccc(N=O)c1
InChIInChI=1S/C22H26FNO3S/c1-3-5-11-22(4-2,14-25)15-28-20-10-9-17(23)13-19(20)21(26)16-7-6-8-18(12-16)24-27/h6-10,12-13,25H,3-5,11,14-15H2,1-2H3/t22-/m0/s1
InChIKeyTVVCDYAHKXWABA-QFIPXVFZSA-N
XLogP6.13
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrosophenyl)methanone?
The IUPAC name of [2-[(2S)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrosophenyl)methanone (CID 89130507) is [2-[(2S)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrosophenyl)methanone.
What is the SMILES notation for [2-[(2S)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrosophenyl)methanone?
The canonical SMILES for [2-[(2S)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrosophenyl)methanone is CCCC[C@@](CC)(CO)CSc1ccc(F)cc1C(=O)c1cccc(N=O)c1.
What is the InChIKey of [2-[(2S)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrosophenyl)methanone?
The InChIKey is TVVCDYAHKXWABA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26FNO3S/c1-3-5-11-22(4-2,14-25)15-28-20-10-9-17(23)13-19(20)21(26)16-7-6-8-18(12-16)24-27/h6-10,12-13,25H,3-5,11,14-15H2,1-2H3/t22-/m0/s1.
What are the key properties of [2-[(2S)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrosophenyl)methanone?
[2-[(2S)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrosophenyl)methanone has a molecular weight of 403.52 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-ethyl-2-(hydroxymethyl)hexyl]sulfanyl-5-fluorophenyl]-(3-nitrosophenyl)methanone is sourced from PubChem (CID 89130507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).