3-[(4-nitrophenyl)methyl]-2-phenylchromene-4-thione

C22H15NO3S — CID 15934202

IUPAC3-[(4-nitrophenyl)methyl]-2-phenylchromene-4-thione
SMILESO=[N+]([O-])c1ccc(Cc2c(-c3ccccc3)oc3ccccc3c2=S)cc1
InChIInChI=1S/C22H15NO3S/c24-23(25)17-12-10-15(11-13-17)14-19-21(16-6-2-1-3-7-16)26-20-9-5-4-8-18(20)22(19)27/h1-13H,14H2
InChIKeyJAVYWTIVULRUQT-UHFFFAOYSA-N
MW373.43 g/mol
LogP6.33
Rot. Bonds4

About 3-[(4-nitrophenyl)methyl]-2-phenylchromene-4-thione

3-[(4-nitrophenyl)methyl]-2-phenylchromene-4-thione (PubChem CID 15934202) has the molecular formula C22H15NO3S and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-2-phenylchromene-4-thione.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methyl]-2-phenylchromene-4-thione
PubChem CID15934202
Molecular FormulaC22H15NO3S
Molecular Weight373.43 g/mol
Exact Mass373.08
IUPAC Name3-[(4-nitrophenyl)methyl]-2-phenylchromene-4-thione
SMILESO=[N+]([O-])c1ccc(Cc2c(-c3ccccc3)oc3ccccc3c2=S)cc1
InChIInChI=1S/C22H15NO3S/c24-23(25)17-12-10-15(11-13-17)14-19-21(16-6-2-1-3-7-16)26-20-9-5-4-8-18(20)22(19)27/h1-13H,14H2
InChIKeyJAVYWTIVULRUQT-UHFFFAOYSA-N
XLogP6.33
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

p-Nitrophenyl o-tolyl ether
CID 17123
4-Nitrobenzyl phenyl ether
CID 99674
1-[(1E)-2-(4-nitrophenyl)vinyl]-4-ethoxybenzene
CID 6050842
Benzene, 1,3-dimethyl-2-(4-nitrophenoxy)-
CID 177573
4-(4-Nitrophenoxy)-1,1'-biphenyl
CID 240864
Benzene, 1-((2-(4-nitrophenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067149
6-nitro-2-phenyl-2H-chromene
CID 12143923
9-[[2-(2-Fluoroethoxy)phenyl]methylidene]-2-nitrofluorene
CID 155520768
1-nitro-4-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 11002064
12-(4-Nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
CID 71540928
1-ethoxy-3-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 145975655
(Z)-3-(3-benzyloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1551493

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methyl]-2-phenylchromene-4-thione?
The IUPAC name of 3-[(4-nitrophenyl)methyl]-2-phenylchromene-4-thione (CID 15934202) is 3-[(4-nitrophenyl)methyl]-2-phenylchromene-4-thione.
What is the SMILES notation for 3-[(4-nitrophenyl)methyl]-2-phenylchromene-4-thione?
The canonical SMILES for 3-[(4-nitrophenyl)methyl]-2-phenylchromene-4-thione is O=[N+]([O-])c1ccc(Cc2c(-c3ccccc3)oc3ccccc3c2=S)cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methyl]-2-phenylchromene-4-thione?
The InChIKey is JAVYWTIVULRUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3S/c24-23(25)17-12-10-15(11-13-17)14-19-21(16-6-2-1-3-7-16)26-20-9-5-4-8-18(20)22(19)27/h1-13H,14H2.
What are the key properties of 3-[(4-nitrophenyl)methyl]-2-phenylchromene-4-thione?
3-[(4-nitrophenyl)methyl]-2-phenylchromene-4-thione has a molecular weight of 373.43 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methyl]-2-phenylchromene-4-thione is sourced from PubChem (CID 15934202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).