4,6-ditert-butyl-3-pentylsulfanylcyclohexa-3,5-diene-1,2-dione

C19H30O2S — CID 135121506

IUPAC4,6-ditert-butyl-3-pentylsulfanylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCSC1=C(C(C)(C)C)C=C(C(C)(C)C)C(=O)C1=O
InChIInChI=1S/C19H30O2S/c1-8-9-10-11-22-17-14(19(5,6)7)12-13(18(2,3)4)15(20)16(17)21/h12H,8-11H2,1-7H3
InChIKeyIFYHIPNMVSZDLQ-UHFFFAOYSA-N
MW322.51 g/mol
LogP5.33
Rot. Bonds5

About 4,6-ditert-butyl-3-pentylsulfanylcyclohexa-3,5-diene-1,2-dione

4,6-ditert-butyl-3-pentylsulfanylcyclohexa-3,5-diene-1,2-dione (PubChem CID 135121506) has the molecular formula C19H30O2S and a molecular weight of 322.51 g/mol. Its IUPAC name is 4,6-ditert-butyl-3-pentylsulfanylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4,6-ditert-butyl-3-pentylsulfanylcyclohexa-3,5-diene-1,2-dione
PubChem CID135121506
Molecular FormulaC19H30O2S
Molecular Weight322.51 g/mol
Exact Mass322.20
IUPAC Name4,6-ditert-butyl-3-pentylsulfanylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCSC1=C(C(C)(C)C)C=C(C(C)(C)C)C(=O)C1=O
InChIInChI=1S/C19H30O2S/c1-8-9-10-11-22-17-14(19(5,6)7)12-13(18(2,3)4)15(20)16(17)21/h12H,8-11H2,1-7H3
InChIKeyIFYHIPNMVSZDLQ-UHFFFAOYSA-N
XLogP5.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-3-pentylsulfanylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4,6-ditert-butyl-3-pentylsulfanylcyclohexa-3,5-diene-1,2-dione (CID 135121506) is 4,6-ditert-butyl-3-pentylsulfanylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4,6-ditert-butyl-3-pentylsulfanylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4,6-ditert-butyl-3-pentylsulfanylcyclohexa-3,5-diene-1,2-dione is CCCCCSC1=C(C(C)(C)C)C=C(C(C)(C)C)C(=O)C1=O.
What is the InChIKey of 4,6-ditert-butyl-3-pentylsulfanylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is IFYHIPNMVSZDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2S/c1-8-9-10-11-22-17-14(19(5,6)7)12-13(18(2,3)4)15(20)16(17)21/h12H,8-11H2,1-7H3.
What are the key properties of 4,6-ditert-butyl-3-pentylsulfanylcyclohexa-3,5-diene-1,2-dione?
4,6-ditert-butyl-3-pentylsulfanylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 322.51 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-3-pentylsulfanylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 135121506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).