4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione

C17H13NO4S — CID 11771779

IUPAC4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione
SMILESCc1cc(=S)oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc12
InChIInChI=1S/C17H13NO4S/c1-11-8-17(23)22-16-9-14(6-7-15(11)16)21-10-12-2-4-13(5-3-12)18(19)20/h2-9H,10H2,1H3
InChIKeyBYEGICRGMUVCCN-UHFFFAOYSA-N
MW327.36 g/mol
LogP4.96
Rot. Bonds4

About 4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione

4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione (PubChem CID 11771779) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione.

Molecular Properties

Compound Name4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione
PubChem CID11771779
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione
SMILESCc1cc(=S)oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc12
InChIInChI=1S/C17H13NO4S/c1-11-8-17(23)22-16-9-14(6-7-15(11)16)21-10-12-2-4-13(5-3-12)18(19)20/h2-9H,10H2,1H3
InChIKeyBYEGICRGMUVCCN-UHFFFAOYSA-N
XLogP4.96
TPSA65.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.96
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

3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 879390
4-methyl-7-[(2-methylphenyl)methoxy]chromene-2-thione
CID 11483337
3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963498
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963500
4-methyl-7-[(4-propan-2-ylphenyl)methoxy]chromen-2-one
CID 14798404
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene
CID 165364462
5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene
CID 43324538
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 7816839
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione?
The IUPAC name of 4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione (CID 11771779) is 4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione.
What is the SMILES notation for 4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione?
The canonical SMILES for 4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione is Cc1cc(=S)oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc12.
What is the InChIKey of 4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione?
The InChIKey is BYEGICRGMUVCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c1-11-8-17(23)22-16-9-14(6-7-15(11)16)21-10-12-2-4-13(5-3-12)18(19)20/h2-9H,10H2,1H3.
What are the key properties of 4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione?
4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione has a molecular weight of 327.36 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione is sourced from PubChem (CID 11771779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).