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

C16H12ClNO3S — CID 2732972

IUPAC6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene
SMILESCSc1ccc(C2Oc3ccc(Cl)cc3C=C2[N+](=O)[O-])cc1
InChIInChI=1S/C16H12ClNO3S/c1-22-13-5-2-10(3-6-13)16-14(18(19)20)9-11-8-12(17)4-7-15(11)21-16/h2-9,16H,1H3
InChIKeyQWLKKAXXGMOLFS-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.81
Rot. Bonds3

About 6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene

6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene (PubChem CID 2732972) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is 6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene.

Molecular Properties

Compound Name6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene
PubChem CID2732972
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene
SMILESCSc1ccc(C2Oc3ccc(Cl)cc3C=C2[N+](=O)[O-])cc1
InChIInChI=1S/C16H12ClNO3S/c1-22-13-5-2-10(3-6-13)16-14(18(19)20)9-11-8-12(17)4-7-15(11)21-16/h2-9,16H,1H3
InChIKeyQWLKKAXXGMOLFS-UHFFFAOYSA-N
XLogP4.81
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.81
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 6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene?
The IUPAC name of 6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene (CID 2732972) is 6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene.
What is the SMILES notation for 6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene?
The canonical SMILES for 6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene is CSc1ccc(C2Oc3ccc(Cl)cc3C=C2[N+](=O)[O-])cc1.
What is the InChIKey of 6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene?
The InChIKey is QWLKKAXXGMOLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c1-22-13-5-2-10(3-6-13)16-14(18(19)20)9-11-8-12(17)4-7-15(11)21-16/h2-9,16H,1H3.
What are the key properties of 6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene?
6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene has a molecular weight of 333.80 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene is sourced from PubChem (CID 2732972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).