4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene

C20H23FN2O3S — CID 134187156

IUPAC4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene
SMILESCCCC[C@@H](CN=O)CS(=O)c1ccc(F)cc1Cc1cccc(N=O)c1
InChIInChI=1S/C20H23FN2O3S/c1-2-3-5-16(13-22-24)14-27(26)20-9-8-18(21)12-17(20)10-15-6-4-7-19(11-15)23-25/h4,6-9,11-12,16H,2-3,5,10,13-14H2,1H3/t16-,27?/m0/s1
InChIKeyDKDDVILBKTXANO-CJKOFORZSA-N
MW390.48 g/mol
LogP5.49
Rot. Bonds11

About 4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene

4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene (PubChem CID 134187156) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene.

Molecular Properties

Compound Name4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene
PubChem CID134187156
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Name4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene
SMILESCCCC[C@@H](CN=O)CS(=O)c1ccc(F)cc1Cc1cccc(N=O)c1
InChIInChI=1S/C20H23FN2O3S/c1-2-3-5-16(13-22-24)14-27(26)20-9-8-18(21)12-17(20)10-15-6-4-7-19(11-15)23-25/h4,6-9,11-12,16H,2-3,5,10,13-14H2,1H3/t16-,27?/m0/s1
InChIKeyDKDDVILBKTXANO-CJKOFORZSA-N
XLogP5.49
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Fluoro-2'-methylthio-5-nitrobiphenyl
CID 22285277
3,3-dibutyl-7-fluoro-5-(3-nitrophenyl)-2H-1lambda6,4-benzothiazepine 1,1-dioxide
CID 23074237
4-Fluoro-2-[(3-nitrophenyl)methyl]-1-propylsulfonylbenzene
CID 70952021
2-[[4-Fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexan-1-ol
CID 134186943
3-[[5-fluoro-2-[(2S)-2-(nitrosomethyl)hexyl]sulfonylphenyl]methyl]aniline
CID 134186951
3-[(3S,5R)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]aniline
CID 134186958
3-[(5R)-3-butyl-7-fluoro-1-oxo-2,3,4,5-tetrahydro-1lambda4-benzothiepin-5-yl]aniline
CID 134186961
2-[[4-Fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide
CID 134186964
3-[(3S,5R)-3-ethyl-7-fluoro-3-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]aniline
CID 134186978
4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene
CID 134186984
2-[[4-Fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]butan-1-ol
CID 134186997
3-[(5R)-3-butyl-7-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1lambda6-benzothiepin-5-yl]aniline
CID 134187005

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene?
The IUPAC name of 4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene (CID 134187156) is 4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene.
What is the SMILES notation for 4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene?
The canonical SMILES for 4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene is CCCC[C@@H](CN=O)CS(=O)c1ccc(F)cc1Cc1cccc(N=O)c1.
What is the InChIKey of 4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene?
The InChIKey is DKDDVILBKTXANO-CJKOFORZSA-N. The full InChI is InChI=1S/C20H23FN2O3S/c1-2-3-5-16(13-22-24)14-27(26)20-9-8-18(21)12-17(20)10-15-6-4-7-19(11-15)23-25/h4,6-9,11-12,16H,2-3,5,10,13-14H2,1H3/t16-,27?/m0/s1.
What are the key properties of 4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene?
4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene has a molecular weight of 390.48 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene is sourced from PubChem (CID 134187156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).