2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-2H-thiopyran

C16H13NO2S2 — CID 15518930

IUPAC2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-2H-thiopyran
SMILESCc1ccc(C2SC(c3cccs3)=CC=C2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO2S2/c1-11-4-6-12(7-5-11)16-13(17(18)19)8-9-15(21-16)14-3-2-10-20-14/h2-10,16H,1H3
InChIKeyXLIMDKJHQGKXSM-UHFFFAOYSA-N
MW315.42 g/mol
LogP5.05
Rot. Bonds3

About 2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-2H-thiopyran

2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-2H-thiopyran (PubChem CID 15518930) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-2H-thiopyran.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-2H-thiopyran
PubChem CID15518930
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-2H-thiopyran
SMILESCc1ccc(C2SC(c3cccs3)=CC=C2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO2S2/c1-11-4-6-12(7-5-11)16-13(17(18)19)8-9-15(21-16)14-3-2-10-20-14/h2-10,16H,1H3
InChIKeyXLIMDKJHQGKXSM-UHFFFAOYSA-N
XLogP5.05
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.42
LogP ≤ 55.05
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'}

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Related Compounds

2-((1Z)-2-nitro-2-phenylvinyl)thiophene
CID 5408973
3-Nitro-2-phenyl-6-(2-thienyl)-2h-thiopyran
CID 15518929
2-(1-Nitro-3-phenylpropan-2-yl)thiophene
CID 85766213
2-(4-Chlorophenyl)-3-nitro-6-(2-thienyl)-2h-thiopyran
CID 85804444
2-(2-Nitro-1-phenylethyl)thiophene
CID 71339398
1-(2,5-Dimethyl-3-thienyl)-2-phenylnitroethylene
CID 129788960
2-[(1R)-2-nitro-1-phenylethyl]thiophene
CID 134969430
2-[1-(4-Methyl-3-nitrophenyl)ethenyl]thiophene
CID 146168760
2-(2-fluorophenyl)-5-[(E)-2-nitroprop-1-enyl]thiophene
CID 55016405
2-(4-fluorophenyl)-5-[(E)-2-nitroprop-1-enyl]thiophene
CID 55016406
2-(2-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene
CID 55016456
2-(4-fluorophenyl)-5-[(E)-2-nitrobut-1-enyl]thiophene
CID 55016458

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-2H-thiopyran?
The IUPAC name of 2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-2H-thiopyran (CID 15518930) is 2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-2H-thiopyran.
What is the SMILES notation for 2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-2H-thiopyran?
The canonical SMILES for 2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-2H-thiopyran is Cc1ccc(C2SC(c3cccs3)=CC=C2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-2H-thiopyran?
The InChIKey is XLIMDKJHQGKXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S2/c1-11-4-6-12(7-5-11)16-13(17(18)19)8-9-15(21-16)14-3-2-10-20-14/h2-10,16H,1H3.
What are the key properties of 2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-2H-thiopyran?
2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-2H-thiopyran has a molecular weight of 315.42 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-2H-thiopyran is sourced from PubChem (CID 15518930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).