1-[(S)-ethenylsulfinyl]-4-nitrobenzene

C8H7NO3S — CID 138974020

IUPAC1-[(S)-ethenylsulfinyl]-4-nitrobenzene
SMILESC=C[S@](=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO3S/c1-2-13(12)8-5-3-7(4-6-8)9(10)11/h2-6H,1H2/t13-/m0/s1
InChIKeyVMHQPABROAYTOL-ZDUSSCGKSA-N
MW197.22 g/mol
LogP1.85
Rot. Bonds3

About 1-[(S)-ethenylsulfinyl]-4-nitrobenzene

1-[(S)-ethenylsulfinyl]-4-nitrobenzene (PubChem CID 138974020) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is 1-[(S)-ethenylsulfinyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(S)-ethenylsulfinyl]-4-nitrobenzene
PubChem CID138974020
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC Name1-[(S)-ethenylsulfinyl]-4-nitrobenzene
SMILESC=C[S@](=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO3S/c1-2-13(12)8-5-3-7(4-6-8)9(10)11/h2-6H,1H2/t13-/m0/s1
InChIKeyVMHQPABROAYTOL-ZDUSSCGKSA-N
XLogP1.85
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 51.85
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

zinc bis(4-nitrobenzenesulfinate)
CID 6098243
1-[(S)-ethenylsulfinyl]-4-methylbenzene
CID 10487263
1-nitro-4-[(S)-phenylsulfinyl]benzene
CID 93233774
1-(4-fluorophenyl)sulfinyl-4-nitrobenzene
CID 21200948
CID 59711141
CID 59711141
1-[(E)-1-methylsulfinylprop-1-en-2-yl]-4-nitrobenzene
CID 11127977
4-nitro-N,N-di(propan-2-yl)benzenesulfinamide
CID 146355841
1-[(R)-butylsulfinyl]-4-nitrobenzene
CID 124629789
2-(4-nitrophenyl)sulfinylpropanoic acid
CID 61302571
1-butylsulfinyl-4-nitrobenzene
CID 12617400
1-but-3-enyl-4-nitrobenzene
CID 18993436
1-(2-methylbut-3-en-2-yl)-4-nitrobenzene
CID 167337494

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-ethenylsulfinyl]-4-nitrobenzene?
The IUPAC name of 1-[(S)-ethenylsulfinyl]-4-nitrobenzene (CID 138974020) is 1-[(S)-ethenylsulfinyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(S)-ethenylsulfinyl]-4-nitrobenzene?
The canonical SMILES for 1-[(S)-ethenylsulfinyl]-4-nitrobenzene is C=C[S@](=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(S)-ethenylsulfinyl]-4-nitrobenzene?
The InChIKey is VMHQPABROAYTOL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C8H7NO3S/c1-2-13(12)8-5-3-7(4-6-8)9(10)11/h2-6H,1H2/t13-/m0/s1.
What are the key properties of 1-[(S)-ethenylsulfinyl]-4-nitrobenzene?
1-[(S)-ethenylsulfinyl]-4-nitrobenzene has a molecular weight of 197.22 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-ethenylsulfinyl]-4-nitrobenzene is sourced from PubChem (CID 138974020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).