2-[2-(4-methylphenyl)sulfonyl-4-phenoxyphenoxy]ethyl thiocyanate

C22H19NO4S2 — CID 11761692

IUPAC2-[2-(4-methylphenyl)sulfonyl-4-phenoxyphenoxy]ethyl thiocyanate
SMILESCc1ccc(S(=O)(=O)c2cc(Oc3ccccc3)ccc2OCCSC#N)cc1
InChIInChI=1S/C22H19NO4S2/c1-17-7-10-20(11-8-17)29(24,25)22-15-19(27-18-5-3-2-4-6-18)9-12-21(22)26-13-14-28-16-23/h2-12,15H,13-14H2,1H3
InChIKeyGLQNTPIVHNPOKP-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.21
Rot. Bonds8

About 2-[2-(4-methylphenyl)sulfonyl-4-phenoxyphenoxy]ethyl thiocyanate

2-[2-(4-methylphenyl)sulfonyl-4-phenoxyphenoxy]ethyl thiocyanate (PubChem CID 11761692) has the molecular formula C22H19NO4S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfonyl-4-phenoxyphenoxy]ethyl thiocyanate.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfonyl-4-phenoxyphenoxy]ethyl thiocyanate
PubChem CID11761692
Molecular FormulaC22H19NO4S2
Molecular Weight425.53 g/mol
Exact Mass425.08
IUPAC Name2-[2-(4-methylphenyl)sulfonyl-4-phenoxyphenoxy]ethyl thiocyanate
SMILESCc1ccc(S(=O)(=O)c2cc(Oc3ccccc3)ccc2OCCSC#N)cc1
InChIInChI=1S/C22H19NO4S2/c1-17-7-10-20(11-8-17)29(24,25)22-15-19(27-18-5-3-2-4-6-18)9-12-21(22)26-13-14-28-16-23/h2-12,15H,13-14H2,1H3
InChIKeyGLQNTPIVHNPOKP-UHFFFAOYSA-N
XLogP5.21
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfonyl-4-phenoxyphenoxy]ethyl thiocyanate?
The IUPAC name of 2-[2-(4-methylphenyl)sulfonyl-4-phenoxyphenoxy]ethyl thiocyanate (CID 11761692) is 2-[2-(4-methylphenyl)sulfonyl-4-phenoxyphenoxy]ethyl thiocyanate.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfonyl-4-phenoxyphenoxy]ethyl thiocyanate?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfonyl-4-phenoxyphenoxy]ethyl thiocyanate is Cc1ccc(S(=O)(=O)c2cc(Oc3ccccc3)ccc2OCCSC#N)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfonyl-4-phenoxyphenoxy]ethyl thiocyanate?
The InChIKey is GLQNTPIVHNPOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S2/c1-17-7-10-20(11-8-17)29(24,25)22-15-19(27-18-5-3-2-4-6-18)9-12-21(22)26-13-14-28-16-23/h2-12,15H,13-14H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)sulfonyl-4-phenoxyphenoxy]ethyl thiocyanate?
2-[2-(4-methylphenyl)sulfonyl-4-phenoxyphenoxy]ethyl thiocyanate has a molecular weight of 425.53 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfonyl-4-phenoxyphenoxy]ethyl thiocyanate is sourced from PubChem (CID 11761692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).