2-(4-nitrophenyl)-4-sulfanylidenechromene-3-carbonitrile

C16H8N2O3S — CID 134910896

IUPAC2-(4-nitrophenyl)-4-sulfanylidenechromene-3-carbonitrile
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)oc2ccccc2c1=S
InChIInChI=1S/C16H8N2O3S/c17-9-13-15(10-5-7-11(8-6-10)18(19)20)21-14-4-2-1-3-12(14)16(13)22/h1-8H
InChIKeyGNTHUTQWTCHKFP-UHFFFAOYSA-N
MW308.32 g/mol
LogP4.61
Rot. Bonds2

About 2-(4-nitrophenyl)-4-sulfanylidenechromene-3-carbonitrile

2-(4-nitrophenyl)-4-sulfanylidenechromene-3-carbonitrile (PubChem CID 134910896) has the molecular formula C16H8N2O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-4-sulfanylidenechromene-3-carbonitrile.

Molecular Properties

Compound Name2-(4-nitrophenyl)-4-sulfanylidenechromene-3-carbonitrile
PubChem CID134910896
Molecular FormulaC16H8N2O3S
Molecular Weight308.32 g/mol
Exact Mass308.03
IUPAC Name2-(4-nitrophenyl)-4-sulfanylidenechromene-3-carbonitrile
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)oc2ccccc2c1=S
InChIInChI=1S/C16H8N2O3S/c17-9-13-15(10-5-7-11(8-6-10)18(19)20)21-14-4-2-1-3-12(14)16(13)22/h1-8H
InChIKeyGNTHUTQWTCHKFP-UHFFFAOYSA-N
XLogP4.61
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(4-methoxyphenyl)-4-sulfanylidenechromene-3-carbonitrile
CID 134911345
3-nitroxanthene-9-thione
CID 12998438
2-(2-methoxyphenyl)-4-sulfanylidenechromene-3-carbonitrile
CID 134911456
2-(4-nitrophenyl)chromen-4-one
CID 622510
3-iodo-2-(3-nitrophenyl)-1-benzofuran
CID 174882963
5,6,11,12-tetrakis(4-nitrophenyl)tetracene
CID 71427655
4-[5-(4-nitrophenyl)-2-phenylfuran-3-yl]benzonitrile
CID 53349945
2-(4-nitrophenyl)-1-benzofuran
CID 638459
2-(2-phenyl-1-benzofuran-3-yl)benzonitrile
CID 154714478
2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one
CID 4036429
3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963012
(4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1286423

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-4-sulfanylidenechromene-3-carbonitrile?
The IUPAC name of 2-(4-nitrophenyl)-4-sulfanylidenechromene-3-carbonitrile (CID 134910896) is 2-(4-nitrophenyl)-4-sulfanylidenechromene-3-carbonitrile.
What is the SMILES notation for 2-(4-nitrophenyl)-4-sulfanylidenechromene-3-carbonitrile?
The canonical SMILES for 2-(4-nitrophenyl)-4-sulfanylidenechromene-3-carbonitrile is N#Cc1c(-c2ccc([N+](=O)[O-])cc2)oc2ccccc2c1=S.
What is the InChIKey of 2-(4-nitrophenyl)-4-sulfanylidenechromene-3-carbonitrile?
The InChIKey is GNTHUTQWTCHKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O3S/c17-9-13-15(10-5-7-11(8-6-10)18(19)20)21-14-4-2-1-3-12(14)16(13)22/h1-8H.
What are the key properties of 2-(4-nitrophenyl)-4-sulfanylidenechromene-3-carbonitrile?
2-(4-nitrophenyl)-4-sulfanylidenechromene-3-carbonitrile has a molecular weight of 308.32 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-4-sulfanylidenechromene-3-carbonitrile is sourced from PubChem (CID 134910896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).