1-[3-[2-oxo-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]acetyl]phenyl]-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]ethane-1,2-dione

C34H22O6S2 — CID 88710985

IUPAC1-[3-[2-oxo-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]acetyl]phenyl]-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]ethane-1,2-dione
SMILESO=C(C(=O)c1ccccc1OC1=CCC(=S)C=C1)c1cccc(C(=O)C(=O)c2ccccc2OC2=CCC(=S)C=C2)c1
InChIInChI=1S/C34H22O6S2/c35-31(33(37)27-8-1-3-10-29(27)39-23-12-16-25(41)17-13-23)21-6-5-7-22(20-21)32(36)34(38)28-9-2-4-11-30(28)40-24-14-18-26(42)19-15-24/h1-16,18,20H,17,19H2
InChIKeyAXOGWLGZKWFLIT-UHFFFAOYSA-N
MW590.68 g/mol
LogP7.00
Rot. Bonds10

About 1-[3-[2-oxo-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]acetyl]phenyl]-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]ethane-1,2-dione

1-[3-[2-oxo-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]acetyl]phenyl]-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]ethane-1,2-dione (PubChem CID 88710985) has the molecular formula C34H22O6S2 and a molecular weight of 590.68 g/mol. Its IUPAC name is 1-[3-[2-oxo-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]acetyl]phenyl]-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[3-[2-oxo-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]acetyl]phenyl]-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]ethane-1,2-dione
PubChem CID88710985
Molecular FormulaC34H22O6S2
Molecular Weight590.68 g/mol
Exact Mass590.09
IUPAC Name1-[3-[2-oxo-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]acetyl]phenyl]-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]ethane-1,2-dione
SMILESO=C(C(=O)c1ccccc1OC1=CCC(=S)C=C1)c1cccc(C(=O)C(=O)c2ccccc2OC2=CCC(=S)C=C2)c1
InChIInChI=1S/C34H22O6S2/c35-31(33(37)27-8-1-3-10-29(27)39-23-12-16-25(41)17-13-23)21-6-5-7-22(20-21)32(36)34(38)28-9-2-4-11-30(28)40-24-14-18-26(42)19-15-24/h1-16,18,20H,17,19H2
InChIKeyAXOGWLGZKWFLIT-UHFFFAOYSA-N
XLogP7.00
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[3-[2-oxo-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]acetyl]phenyl]-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]ethane-1,2-dione with MolForge

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Related Compounds

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[2-(2-bromophenoxy)phenyl]-phenylmethanone
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[2-(2,4-diaminophenoxy)phenyl]-phenylmethanone
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[2-[2-(3-fluorobenzoyl)phenoxy]phenyl]-(3-hydroxyphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-oxo-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]acetyl]phenyl]-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]ethane-1,2-dione?
The IUPAC name of 1-[3-[2-oxo-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]acetyl]phenyl]-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]ethane-1,2-dione (CID 88710985) is 1-[3-[2-oxo-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]acetyl]phenyl]-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[3-[2-oxo-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]acetyl]phenyl]-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]ethane-1,2-dione?
The canonical SMILES for 1-[3-[2-oxo-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]acetyl]phenyl]-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]ethane-1,2-dione is O=C(C(=O)c1ccccc1OC1=CCC(=S)C=C1)c1cccc(C(=O)C(=O)c2ccccc2OC2=CCC(=S)C=C2)c1.
What is the InChIKey of 1-[3-[2-oxo-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]acetyl]phenyl]-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]ethane-1,2-dione?
The InChIKey is AXOGWLGZKWFLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22O6S2/c35-31(33(37)27-8-1-3-10-29(27)39-23-12-16-25(41)17-13-23)21-6-5-7-22(20-21)32(36)34(38)28-9-2-4-11-30(28)40-24-14-18-26(42)19-15-24/h1-16,18,20H,17,19H2.
What are the key properties of 1-[3-[2-oxo-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]acetyl]phenyl]-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]ethane-1,2-dione?
1-[3-[2-oxo-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]acetyl]phenyl]-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]ethane-1,2-dione has a molecular weight of 590.68 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-oxo-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]acetyl]phenyl]-2-[2-(4-sulfanylidenecyclohexa-1,5-dien-1-yl)oxyphenyl]ethane-1,2-dione is sourced from PubChem (CID 88710985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).