2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene

C16H13NO3S — CID 2732466

IUPAC2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene
SMILESCSc1ccc(C2Oc3ccccc3C=C2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO3S/c1-21-13-8-6-11(7-9-13)16-14(17(18)19)10-12-4-2-3-5-15(12)20-16/h2-10,16H,1H3
InChIKeySFWMPLLFBKYUCF-UHFFFAOYSA-N
MW299.35 g/mol
LogP4.16
Rot. Bonds3

About 2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene

2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene (PubChem CID 2732466) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene
PubChem CID2732466
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene
SMILESCSc1ccc(C2Oc3ccccc3C=C2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO3S/c1-21-13-8-6-11(7-9-13)16-14(17(18)19)10-12-4-2-3-5-15(12)20-16/h2-10,16H,1H3
InChIKeySFWMPLLFBKYUCF-UHFFFAOYSA-N
XLogP4.16
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene?
The IUPAC name of 2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene (CID 2732466) is 2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene is CSc1ccc(C2Oc3ccccc3C=C2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene?
The InChIKey is SFWMPLLFBKYUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-21-13-8-6-11(7-9-13)16-14(17(18)19)10-12-4-2-3-5-15(12)20-16/h2-10,16H,1H3.
What are the key properties of 2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene?
2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene has a molecular weight of 299.35 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene is sourced from PubChem (CID 2732466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).