(5-ethyl-2-methoxyphenyl)-[4-(trihydroxy-λ4-sulfanyl)phenyl]diazene

C15H18N2O4S — CID 20589185

IUPAC(5-ethyl-2-methoxyphenyl)-[4-(trihydroxy-λ4-sulfanyl)phenyl]diazene
SMILESCCc1ccc(OC)c(/N=N/c2ccc(S(O)(O)O)cc2)c1
InChIInChI=1S/C15H18N2O4S/c1-3-11-4-9-15(21-2)14(10-11)17-16-12-5-7-13(8-6-12)22(18,19)20/h4-10,18-20H,3H2,1-2H3/b17-16+
InChIKeyKUCSMCPFBMTQBC-WUKNDPDISA-N
MW322.39 g/mol
LogP5.26
Rot. Bonds5

About (5-ethyl-2-methoxyphenyl)-[4-(trihydroxy-λ4-sulfanyl)phenyl]diazene

(5-ethyl-2-methoxyphenyl)-[4-(trihydroxy-λ4-sulfanyl)phenyl]diazene (PubChem CID 20589185) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is (5-ethyl-2-methoxyphenyl)-[4-(trihydroxy-λ4-sulfanyl)phenyl]diazene.

Molecular Properties

Compound Name(5-ethyl-2-methoxyphenyl)-[4-(trihydroxy-λ4-sulfanyl)phenyl]diazene
PubChem CID20589185
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name(5-ethyl-2-methoxyphenyl)-[4-(trihydroxy-λ4-sulfanyl)phenyl]diazene
SMILESCCc1ccc(OC)c(/N=N/c2ccc(S(O)(O)O)cc2)c1
InChIInChI=1S/C15H18N2O4S/c1-3-11-4-9-15(21-2)14(10-11)17-16-12-5-7-13(8-6-12)22(18,19)20/h4-10,18-20H,3H2,1-2H3/b17-16+
InChIKeyKUCSMCPFBMTQBC-WUKNDPDISA-N
XLogP5.26
TPSA94.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.39
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2-methoxyphenyl)-[4-(trihydroxy-λ4-sulfanyl)phenyl]diazene?
The IUPAC name of (5-ethyl-2-methoxyphenyl)-[4-(trihydroxy-λ4-sulfanyl)phenyl]diazene (CID 20589185) is (5-ethyl-2-methoxyphenyl)-[4-(trihydroxy-λ4-sulfanyl)phenyl]diazene.
What is the SMILES notation for (5-ethyl-2-methoxyphenyl)-[4-(trihydroxy-λ4-sulfanyl)phenyl]diazene?
The canonical SMILES for (5-ethyl-2-methoxyphenyl)-[4-(trihydroxy-λ4-sulfanyl)phenyl]diazene is CCc1ccc(OC)c(/N=N/c2ccc(S(O)(O)O)cc2)c1.
What is the InChIKey of (5-ethyl-2-methoxyphenyl)-[4-(trihydroxy-λ4-sulfanyl)phenyl]diazene?
The InChIKey is KUCSMCPFBMTQBC-WUKNDPDISA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-3-11-4-9-15(21-2)14(10-11)17-16-12-5-7-13(8-6-12)22(18,19)20/h4-10,18-20H,3H2,1-2H3/b17-16+.
What are the key properties of (5-ethyl-2-methoxyphenyl)-[4-(trihydroxy-λ4-sulfanyl)phenyl]diazene?
(5-ethyl-2-methoxyphenyl)-[4-(trihydroxy-λ4-sulfanyl)phenyl]diazene has a molecular weight of 322.39 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-methoxyphenyl)-[4-(trihydroxy-λ4-sulfanyl)phenyl]diazene is sourced from PubChem (CID 20589185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).