(2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol

C22H28FNO3S — CID 58460946

IUPAC(2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCC[C@@](CC)(CO)CSc1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H28FNO3S/c1-3-5-11-22(4-2,15-25)16-28-21-10-9-19(23)14-18(21)12-17-7-6-8-20(13-17)24(26)27/h6-10,13-14,25H,3-5,11-12,15-16H2,1-2H3/t22-/m0/s1
InChIKeyJZIFCAOWHDALOK-QFIPXVFZSA-N
MW405.54 g/mol
LogP6.00
Rot. Bonds11

About (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol

(2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol (PubChem CID 58460946) has the molecular formula C22H28FNO3S and a molecular weight of 405.54 g/mol. Its IUPAC name is (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol.

Molecular Properties

Compound Name(2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
PubChem CID58460946
Molecular FormulaC22H28FNO3S
Molecular Weight405.54 g/mol
Exact Mass405.18
IUPAC Name(2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCC[C@@](CC)(CO)CSc1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H28FNO3S/c1-3-5-11-22(4-2,15-25)16-28-21-10-9-19(23)14-18(21)12-17-7-6-8-20(13-17)24(26)27/h6-10,13-14,25H,3-5,11-12,15-16H2,1-2H3/t22-/m0/s1
InChIKeyJZIFCAOWHDALOK-QFIPXVFZSA-N
XLogP6.00
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The IUPAC name of (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol (CID 58460946) is (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol.
What is the SMILES notation for (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The canonical SMILES for (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol is CCCC[C@@](CC)(CO)CSc1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The InChIKey is JZIFCAOWHDALOK-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28FNO3S/c1-3-5-11-22(4-2,15-25)16-28-21-10-9-19(23)14-18(21)12-17-7-6-8-20(13-17)24(26)27/h6-10,13-14,25H,3-5,11-12,15-16H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
(2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol has a molecular weight of 405.54 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol is sourced from PubChem (CID 58460946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).