2-octylsulfanyl-5-(4-octylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione

C28H38O4S2 — CID 53240848

IUPAC2-octylsulfanyl-5-(4-octylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCSC1=CC(=O)C(C2=CC(=O)C(SCCCCCCCC)=CC2=O)=CC1=O
InChIInChI=1S/C28H38O4S2/c1-3-5-7-9-11-13-15-33-27-19-23(29)21(17-25(27)31)22-18-26(32)28(20-24(22)30)34-16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKeyGGAMAUJGPPIENQ-UHFFFAOYSA-N
MW502.74 g/mol
LogP7.10
Rot. Bonds17

About 2-octylsulfanyl-5-(4-octylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione

2-octylsulfanyl-5-(4-octylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 53240848) has the molecular formula C28H38O4S2 and a molecular weight of 502.74 g/mol. Its IUPAC name is 2-octylsulfanyl-5-(4-octylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-octylsulfanyl-5-(4-octylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID53240848
Molecular FormulaC28H38O4S2
Molecular Weight502.74 g/mol
Exact Mass502.22
IUPAC Name2-octylsulfanyl-5-(4-octylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCSC1=CC(=O)C(C2=CC(=O)C(SCCCCCCCC)=CC2=O)=CC1=O
InChIInChI=1S/C28H38O4S2/c1-3-5-7-9-11-13-15-33-27-19-23(29)21(17-25(27)31)22-18-26(32)28(20-24(22)30)34-16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKeyGGAMAUJGPPIENQ-UHFFFAOYSA-N
XLogP7.10
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-octylsulfanyl-5-(4-octylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-octylsulfanyl-5-(4-octylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 53240848) is 2-octylsulfanyl-5-(4-octylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-octylsulfanyl-5-(4-octylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-octylsulfanyl-5-(4-octylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione is CCCCCCCCSC1=CC(=O)C(C2=CC(=O)C(SCCCCCCCC)=CC2=O)=CC1=O.
What is the InChIKey of 2-octylsulfanyl-5-(4-octylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GGAMAUJGPPIENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4S2/c1-3-5-7-9-11-13-15-33-27-19-23(29)21(17-25(27)31)22-18-26(32)28(20-24(22)30)34-16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3.
What are the key properties of 2-octylsulfanyl-5-(4-octylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-octylsulfanyl-5-(4-octylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 502.74 g/mol, XLogP of 7.10, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylsulfanyl-5-(4-octylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 53240848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).