4-(4-methylphenyl)sulfanyl-3-nitrochromen-2-one

C16H11NO4S — CID 46926574

IUPAC4-(4-methylphenyl)sulfanyl-3-nitrochromen-2-one
SMILESCc1ccc(Sc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1
InChIInChI=1S/C16H11NO4S/c1-10-6-8-11(9-7-10)22-15-12-4-2-3-5-13(12)21-16(18)14(15)17(19)20/h2-9H,1H3
InChIKeyAYTFWRLTLWWBCW-UHFFFAOYSA-N
MW313.33 g/mol
LogP4.16
Rot. Bonds3

About 4-(4-methylphenyl)sulfanyl-3-nitrochromen-2-one

4-(4-methylphenyl)sulfanyl-3-nitrochromen-2-one (PubChem CID 46926574) has the molecular formula C16H11NO4S and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-3-nitrochromen-2-one.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanyl-3-nitrochromen-2-one
PubChem CID46926574
Molecular FormulaC16H11NO4S
Molecular Weight313.33 g/mol
Exact Mass313.04
IUPAC Name4-(4-methylphenyl)sulfanyl-3-nitrochromen-2-one
SMILESCc1ccc(Sc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1
InChIInChI=1S/C16H11NO4S/c1-10-6-8-11(9-7-10)22-15-12-4-2-3-5-13(12)21-16(18)14(15)17(19)20/h2-9H,1H3
InChIKeyAYTFWRLTLWWBCW-UHFFFAOYSA-N
XLogP4.16
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfanyl-3-nitrochromen-2-one?
The IUPAC name of 4-(4-methylphenyl)sulfanyl-3-nitrochromen-2-one (CID 46926574) is 4-(4-methylphenyl)sulfanyl-3-nitrochromen-2-one.
What is the SMILES notation for 4-(4-methylphenyl)sulfanyl-3-nitrochromen-2-one?
The canonical SMILES for 4-(4-methylphenyl)sulfanyl-3-nitrochromen-2-one is Cc1ccc(Sc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfanyl-3-nitrochromen-2-one?
The InChIKey is AYTFWRLTLWWBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4S/c1-10-6-8-11(9-7-10)22-15-12-4-2-3-5-13(12)21-16(18)14(15)17(19)20/h2-9H,1H3.
What are the key properties of 4-(4-methylphenyl)sulfanyl-3-nitrochromen-2-one?
4-(4-methylphenyl)sulfanyl-3-nitrochromen-2-one has a molecular weight of 313.33 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanyl-3-nitrochromen-2-one is sourced from PubChem (CID 46926574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).