4-[(2-methylsulfanylphenyl)iminomethyl]-2-nitro-6,7,8,9-tetrahydrodibenzofuran-3-ol

C20H18N2O4S — CID 171977128

IUPAC4-[(2-methylsulfanylphenyl)iminomethyl]-2-nitro-6,7,8,9-tetrahydrodibenzofuran-3-ol
SMILESCSc1ccccc1/N=C/c1c(O)c([N+](=O)[O-])cc2c3c(oc12)CCCC3
InChIInChI=1S/C20H18N2O4S/c1-27-18-9-5-3-7-15(18)21-11-14-19(23)16(22(24)25)10-13-12-6-2-4-8-17(12)26-20(13)14/h3,5,7,9-11,23H,2,4,6,8H2,1H3/b21-11+
InChIKeyHJKRTLSGSITGQN-SRZZPIQSSA-N
MW382.44 g/mol
LogP5.40
Rot. Bonds4

About 4-[(2-methylsulfanylphenyl)iminomethyl]-2-nitro-6,7,8,9-tetrahydrodibenzofuran-3-ol

4-[(2-methylsulfanylphenyl)iminomethyl]-2-nitro-6,7,8,9-tetrahydrodibenzofuran-3-ol (PubChem CID 171977128) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-[(2-methylsulfanylphenyl)iminomethyl]-2-nitro-6,7,8,9-tetrahydrodibenzofuran-3-ol.

Molecular Properties

Compound Name4-[(2-methylsulfanylphenyl)iminomethyl]-2-nitro-6,7,8,9-tetrahydrodibenzofuran-3-ol
PubChem CID171977128
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name4-[(2-methylsulfanylphenyl)iminomethyl]-2-nitro-6,7,8,9-tetrahydrodibenzofuran-3-ol
SMILESCSc1ccccc1/N=C/c1c(O)c([N+](=O)[O-])cc2c3c(oc12)CCCC3
InChIInChI=1S/C20H18N2O4S/c1-27-18-9-5-3-7-15(18)21-11-14-19(23)16(22(24)25)10-13-12-6-2-4-8-17(12)26-20(13)14/h3,5,7,9-11,23H,2,4,6,8H2,1H3/b21-11+
InChIKeyHJKRTLSGSITGQN-SRZZPIQSSA-N
XLogP5.40
TPSA88.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(2-methylsulfanylphenyl)iminomethyl]-2-nitro-6,7,8,9-tetrahydrodibenzofuran-3-ol?
The IUPAC name of 4-[(2-methylsulfanylphenyl)iminomethyl]-2-nitro-6,7,8,9-tetrahydrodibenzofuran-3-ol (CID 171977128) is 4-[(2-methylsulfanylphenyl)iminomethyl]-2-nitro-6,7,8,9-tetrahydrodibenzofuran-3-ol.
What is the SMILES notation for 4-[(2-methylsulfanylphenyl)iminomethyl]-2-nitro-6,7,8,9-tetrahydrodibenzofuran-3-ol?
The canonical SMILES for 4-[(2-methylsulfanylphenyl)iminomethyl]-2-nitro-6,7,8,9-tetrahydrodibenzofuran-3-ol is CSc1ccccc1/N=C/c1c(O)c([N+](=O)[O-])cc2c3c(oc12)CCCC3.
What is the InChIKey of 4-[(2-methylsulfanylphenyl)iminomethyl]-2-nitro-6,7,8,9-tetrahydrodibenzofuran-3-ol?
The InChIKey is HJKRTLSGSITGQN-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-27-18-9-5-3-7-15(18)21-11-14-19(23)16(22(24)25)10-13-12-6-2-4-8-17(12)26-20(13)14/h3,5,7,9-11,23H,2,4,6,8H2,1H3/b21-11+.
What are the key properties of 4-[(2-methylsulfanylphenyl)iminomethyl]-2-nitro-6,7,8,9-tetrahydrodibenzofuran-3-ol?
4-[(2-methylsulfanylphenyl)iminomethyl]-2-nitro-6,7,8,9-tetrahydrodibenzofuran-3-ol has a molecular weight of 382.44 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylsulfanylphenyl)iminomethyl]-2-nitro-6,7,8,9-tetrahydrodibenzofuran-3-ol is sourced from PubChem (CID 171977128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).