2-anilino-5-cyclohexylsulfanylcyclohexa-2,5-diene-1,4-dione

C18H19NO2S — CID 3707865

IUPAC2-anilino-5-cyclohexylsulfanylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(SC2CCCCC2)C(=O)C=C1Nc1ccccc1
InChIInChI=1S/C18H19NO2S/c20-16-12-18(22-14-9-5-2-6-10-14)17(21)11-15(16)19-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14,19H,2,5-6,9-10H2
InChIKeyDYIRJEZBIXREHN-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.08
Rot. Bonds4

About 2-anilino-5-cyclohexylsulfanylcyclohexa-2,5-diene-1,4-dione

2-anilino-5-cyclohexylsulfanylcyclohexa-2,5-diene-1,4-dione (PubChem CID 3707865) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-anilino-5-cyclohexylsulfanylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-anilino-5-cyclohexylsulfanylcyclohexa-2,5-diene-1,4-dione
PubChem CID3707865
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name2-anilino-5-cyclohexylsulfanylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(SC2CCCCC2)C(=O)C=C1Nc1ccccc1
InChIInChI=1S/C18H19NO2S/c20-16-12-18(22-14-9-5-2-6-10-14)17(21)11-15(16)19-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14,19H,2,5-6,9-10H2
InChIKeyDYIRJEZBIXREHN-UHFFFAOYSA-N
XLogP4.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-cyclohexylsulfanylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-anilino-5-cyclohexylsulfanylcyclohexa-2,5-diene-1,4-dione (CID 3707865) is 2-anilino-5-cyclohexylsulfanylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-anilino-5-cyclohexylsulfanylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-anilino-5-cyclohexylsulfanylcyclohexa-2,5-diene-1,4-dione is O=C1C=C(SC2CCCCC2)C(=O)C=C1Nc1ccccc1.
What is the InChIKey of 2-anilino-5-cyclohexylsulfanylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is DYIRJEZBIXREHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c20-16-12-18(22-14-9-5-2-6-10-14)17(21)11-15(16)19-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14,19H,2,5-6,9-10H2.
What are the key properties of 2-anilino-5-cyclohexylsulfanylcyclohexa-2,5-diene-1,4-dione?
2-anilino-5-cyclohexylsulfanylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 313.42 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-cyclohexylsulfanylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 3707865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).