1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene

C8H9NO3S — CID 135075556

IUPAC1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene
SMILESC[S@](=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9NO3S/c1-13(12)6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3/t13-/m0/s1
InChIKeyXJQGAIWLCGGJBP-ZDUSSCGKSA-N
MW199.23 g/mol
LogP1.47
Rot. Bonds3

About 1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene

1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene (PubChem CID 135075556) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene
PubChem CID135075556
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene
SMILESC[S@](=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9NO3S/c1-13(12)6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3/t13-/m0/s1
InChIKeyXJQGAIWLCGGJBP-ZDUSSCGKSA-N
XLogP1.47
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2-[(4-nitrophenyl)methylsulfinyl]propanoic acid
CID 60983503
azane;1-ethyl-4-nitrobenzene
CID 19043225
1-[(4-nitrophenyl)methylsulfinyl]butan-2-amine
CID 81189509
3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 113487445
ethane;1-nitro-4-propylbenzene
CID 123575523
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
dimethyl-[(4-nitrophenyl)methyl]stibane
CID 87343420
3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline
CID 81182124
1-ethyl-4-nitrobenzene;tungsten
CID 58858101
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
1-nitro-4-[(sulfinoamino)methyl]benzene
CID 56997161
CID 86209983
CID 86209983

Frequently Asked Questions

What is the IUPAC name of 1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene?
The IUPAC name of 1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene (CID 135075556) is 1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene.
What is the SMILES notation for 1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene?
The canonical SMILES for 1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene is C[S@](=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene?
The InChIKey is XJQGAIWLCGGJBP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-13(12)6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3/t13-/m0/s1.
What are the key properties of 1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene?
1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene has a molecular weight of 199.23 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene is sourced from PubChem (CID 135075556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).