1-[(R)-butylsulfinyl]-4-nitrobenzene

C10H13NO3S — CID 124629789

IUPAC1-[(R)-butylsulfinyl]-4-nitrobenzene
SMILESCCCC[S@@](=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO3S/c1-2-3-8-15(14)10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3/t15-/m1/s1
InChIKeyKIAHOANLDDZNJN-OAHLLOKOSA-N
MW227.28 g/mol
LogP2.50
Rot. Bonds5

About 1-[(R)-butylsulfinyl]-4-nitrobenzene

1-[(R)-butylsulfinyl]-4-nitrobenzene (PubChem CID 124629789) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 1-[(R)-butylsulfinyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(R)-butylsulfinyl]-4-nitrobenzene
PubChem CID124629789
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name1-[(R)-butylsulfinyl]-4-nitrobenzene
SMILESCCCC[S@@](=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO3S/c1-2-3-8-15(14)10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3/t15-/m1/s1
InChIKeyKIAHOANLDDZNJN-OAHLLOKOSA-N
XLogP2.50
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.50
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

1-butylsulfinyl-4-nitrobenzene
CID 12617400
5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64651446
6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine
CID 64652461
1-bromo-4-[(S)-butylsulfinyl]benzene
CID 124588146
butyl 4-nitrobenzenesulfinate
CID 86164015
2,4-dinitro-1-pentylsulfinylbenzene
CID 154197608
3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine
CID 64651859
1-methyl-4-[(R)-octylsulfinyl]benzene
CID 135058529
N-ethyl-1-(4-nitrophenyl)sulfinylbutan-2-amine
CID 64653273
1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene
CID 132605369
zinc bis(4-nitrobenzenesulfinate)
CID 6098243
4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane
CID 167594513

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-butylsulfinyl]-4-nitrobenzene?
The IUPAC name of 1-[(R)-butylsulfinyl]-4-nitrobenzene (CID 124629789) is 1-[(R)-butylsulfinyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(R)-butylsulfinyl]-4-nitrobenzene?
The canonical SMILES for 1-[(R)-butylsulfinyl]-4-nitrobenzene is CCCC[S@@](=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(R)-butylsulfinyl]-4-nitrobenzene?
The InChIKey is KIAHOANLDDZNJN-OAHLLOKOSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-2-3-8-15(14)10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(R)-butylsulfinyl]-4-nitrobenzene?
1-[(R)-butylsulfinyl]-4-nitrobenzene has a molecular weight of 227.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-butylsulfinyl]-4-nitrobenzene is sourced from PubChem (CID 124629789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).