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

C22H28FNO2S — CID 88893746

IUPAC(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCC[C@](CC)(CO)CSc1ccc(F)cc1Cc1cccc(N=O)c1
InChIInChI=1S/C22H28FNO2S/c1-3-5-11-22(4-2,15-25)16-27-21-10-9-19(23)14-18(21)12-17-7-6-8-20(13-17)24-26/h6-10,13-14,25H,3-5,11-12,15-16H2,1-2H3/t22-/m1/s1
InChIKeyOHLOQCKYELDVMG-JOCHJYFZSA-N
MW389.54 g/mol
LogP6.49
Rot. Bonds11

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

(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol (PubChem CID 88893746) has the molecular formula C22H28FNO2S and a molecular weight of 389.54 g/mol. Its IUPAC name is (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol.

Molecular Properties

Compound Name(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
PubChem CID88893746
Molecular FormulaC22H28FNO2S
Molecular Weight389.54 g/mol
Exact Mass389.18
IUPAC Name(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCC[C@](CC)(CO)CSc1ccc(F)cc1Cc1cccc(N=O)c1
InChIInChI=1S/C22H28FNO2S/c1-3-5-11-22(4-2,15-25)16-27-21-10-9-19(23)14-18(21)12-17-7-6-8-20(13-17)24-26/h6-10,13-14,25H,3-5,11-12,15-16H2,1-2H3/t22-/m1/s1
InChIKeyOHLOQCKYELDVMG-JOCHJYFZSA-N
XLogP6.49
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol with MolForge

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Related Compounds

(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 88893714
2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol
CID 22325199
2-butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol
CID 67721423
4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene
CID 134187156
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal;(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 159128934
2-ethyl-2-[(3-fluorophenyl)methyl]butan-1-ol
CID 66060199
1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene
CID 66050230
2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol
CID 10670491
[2-(2-amino-2-butylhexyl)sulfanyl-5-fluorophenyl]-phenylmethanone
CID 23074217
2-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]hexan-1-ol
CID 66057665
2-[(2,5-difluorophenyl)methyl]-2-ethylbutan-1-ol
CID 66059134
3-(3-nitrosophenyl)propan-1-ol
CID 89053704

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The IUPAC name of (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol (CID 88893746) is (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol.
What is the SMILES notation for (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The canonical SMILES for (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol is CCCC[C@](CC)(CO)CSc1ccc(F)cc1Cc1cccc(N=O)c1.
What is the InChIKey of (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The InChIKey is OHLOQCKYELDVMG-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28FNO2S/c1-3-5-11-22(4-2,15-25)16-27-21-10-9-19(23)14-18(21)12-17-7-6-8-20(13-17)24-26/h6-10,13-14,25H,3-5,11-12,15-16H2,1-2H3/t22-/m1/s1.
What are the key properties of (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol has a molecular weight of 389.54 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol is sourced from PubChem (CID 88893746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).