1-benzylsulfinyl-2-nitrobenzene

C13H11NO3S — CID 1485577

IUPAC1-benzylsulfinyl-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1S(=O)Cc1ccccc1
InChIInChI=1S/C13H11NO3S/c15-14(16)12-8-4-5-9-13(12)18(17)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyVPBBXUSWOVNWQG-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.90
Rot. Bonds4

About 1-benzylsulfinyl-2-nitrobenzene

1-benzylsulfinyl-2-nitrobenzene (PubChem CID 1485577) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-benzylsulfinyl-2-nitrobenzene.

Molecular Properties

Compound Name1-benzylsulfinyl-2-nitrobenzene
PubChem CID1485577
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name1-benzylsulfinyl-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1S(=O)Cc1ccccc1
InChIInChI=1S/C13H11NO3S/c15-14(16)12-8-4-5-9-13(12)18(17)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyVPBBXUSWOVNWQG-UHFFFAOYSA-N
XLogP2.90
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.90
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

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CID 64984
Bis(2-nitrophenyl)sulfone
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2-Amino-2'-nitrodiphenyl Sulfide
CID 699904
2-Nitrophenyl phenyl sulfide
CID 348620
1,1'-Sulfinylbis(4-nitrobenzene)
CID 96633
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CID 2732531
1-Methyl-4-[(4-nitrobenzyl)sulfonyl]benzene
CID 800082
2-[(2-Nitro-1-phenylethyl)thio]aniline
CID 2732206
1-Benzylsulfonyl-2,4-dinitro-benzene
CID 275685
1-Nitro-4-(4,6,6-trimethyl-2-methylene-cyclohex-3-enylsulfanyl)-benzene
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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfinyl-2-nitrobenzene?
The IUPAC name of 1-benzylsulfinyl-2-nitrobenzene (CID 1485577) is 1-benzylsulfinyl-2-nitrobenzene.
What is the SMILES notation for 1-benzylsulfinyl-2-nitrobenzene?
The canonical SMILES for 1-benzylsulfinyl-2-nitrobenzene is O=[N+]([O-])c1ccccc1S(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfinyl-2-nitrobenzene?
The InChIKey is VPBBXUSWOVNWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c15-14(16)12-8-4-5-9-13(12)18(17)10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 1-benzylsulfinyl-2-nitrobenzene?
1-benzylsulfinyl-2-nitrobenzene has a molecular weight of 261.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfinyl-2-nitrobenzene is sourced from PubChem (CID 1485577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).