1-[(1S)-2-tert-butylsulfinylcyclopent-2-en-1-yl]-4-nitrobenzene

C15H19NO3S — CID 100943392

IUPAC1-[(1S)-2-tert-butylsulfinylcyclopent-2-en-1-yl]-4-nitrobenzene
SMILESCC(C)(C)S(=O)C1=CCC[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19NO3S/c1-15(2,3)20(19)14-6-4-5-13(14)11-7-9-12(10-8-11)16(17)18/h6-10,13H,4-5H2,1-3H3/t13-,20?/m0/s1
InChIKeyYGZXTFOYIOEYPG-SZQRVLIRSA-N
MW293.39 g/mol
LogP3.90
Rot. Bonds3

About 1-[(1S)-2-tert-butylsulfinylcyclopent-2-en-1-yl]-4-nitrobenzene

1-[(1S)-2-tert-butylsulfinylcyclopent-2-en-1-yl]-4-nitrobenzene (PubChem CID 100943392) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-[(1S)-2-tert-butylsulfinylcyclopent-2-en-1-yl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(1S)-2-tert-butylsulfinylcyclopent-2-en-1-yl]-4-nitrobenzene
PubChem CID100943392
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name1-[(1S)-2-tert-butylsulfinylcyclopent-2-en-1-yl]-4-nitrobenzene
SMILESCC(C)(C)S(=O)C1=CCC[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19NO3S/c1-15(2,3)20(19)14-6-4-5-13(14)11-7-9-12(10-8-11)16(17)18/h6-10,13H,4-5H2,1-3H3/t13-,20?/m0/s1
InChIKeyYGZXTFOYIOEYPG-SZQRVLIRSA-N
XLogP3.90
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.90
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

(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-(4-nitrophenyl)-3-phenylaziridine
CID 135059647
1-cyclohex-3-en-1-yl-4-nitrobenzene
CID 59994616
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one
CID 54572172
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
5-(4-nitrophenyl)-5H-tetrazole
CID 174394321
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
(2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 99770218
methane;3-(4-nitrophenyl)oxolane-2,5-dione
CID 161115198
(NE,R)-2-methyl-N-[(4-nitrophenyl)methylidene]propane-2-sulfinamide
CID 11207533
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
4-nitro-N,N-di(propan-2-yl)benzenesulfinamide
CID 146355841

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-tert-butylsulfinylcyclopent-2-en-1-yl]-4-nitrobenzene?
The IUPAC name of 1-[(1S)-2-tert-butylsulfinylcyclopent-2-en-1-yl]-4-nitrobenzene (CID 100943392) is 1-[(1S)-2-tert-butylsulfinylcyclopent-2-en-1-yl]-4-nitrobenzene.
What is the SMILES notation for 1-[(1S)-2-tert-butylsulfinylcyclopent-2-en-1-yl]-4-nitrobenzene?
The canonical SMILES for 1-[(1S)-2-tert-butylsulfinylcyclopent-2-en-1-yl]-4-nitrobenzene is CC(C)(C)S(=O)C1=CCC[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(1S)-2-tert-butylsulfinylcyclopent-2-en-1-yl]-4-nitrobenzene?
The InChIKey is YGZXTFOYIOEYPG-SZQRVLIRSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-15(2,3)20(19)14-6-4-5-13(14)11-7-9-12(10-8-11)16(17)18/h6-10,13H,4-5H2,1-3H3/t13-,20?/m0/s1.
What are the key properties of 1-[(1S)-2-tert-butylsulfinylcyclopent-2-en-1-yl]-4-nitrobenzene?
1-[(1S)-2-tert-butylsulfinylcyclopent-2-en-1-yl]-4-nitrobenzene has a molecular weight of 293.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-tert-butylsulfinylcyclopent-2-en-1-yl]-4-nitrobenzene is sourced from PubChem (CID 100943392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).