4-(2,5-dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one

C35H28O4S2 — CID 11203966

IUPAC4-(2,5-dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
SMILESCc1ccc(C)c(Sc2c(Cc3c(Sc4cc(C)ccc4C)c4ccccc4oc3=O)c(=O)oc3ccccc23)c1
InChIInChI=1S/C35H28O4S2/c1-20-13-15-22(3)30(17-20)40-32-24-9-5-7-11-28(24)38-34(36)26(32)19-27-33(41-31-18-21(2)14-16-23(31)4)25-10-6-8-12-29(25)39-35(27)37/h5-18H,19H2,1-4H3
InChIKeyBWOSAUGXNFZDEA-UHFFFAOYSA-N
MW576.74 g/mol
LogP9.03
Rot. Bonds6

About 4-(2,5-dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one

4-(2,5-dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one (PubChem CID 11203966) has the molecular formula C35H28O4S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
PubChem CID11203966
Molecular FormulaC35H28O4S2
Molecular Weight576.74 g/mol
Exact Mass576.14
IUPAC Name4-(2,5-dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
SMILESCc1ccc(C)c(Sc2c(Cc3c(Sc4cc(C)ccc4C)c4ccccc4oc3=O)c(=O)oc3ccccc23)c1
InChIInChI=1S/C35H28O4S2/c1-20-13-15-22(3)30(17-20)40-32-24-9-5-7-11-28(24)38-34(36)26(32)19-27-33(41-31-18-21(2)14-16-23(31)4)25-10-6-8-12-29(25)39-35(27)37/h5-18H,19H2,1-4H3
InChIKeyBWOSAUGXNFZDEA-UHFFFAOYSA-N
XLogP9.03
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3,4-Diphenylthiochromen-2-one
CID 3124979
3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one
CID 10371504
3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one
CID 11757790
4-Naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one
CID 10484001
3-(2-Oxothiochromene-3-carbonyl)chromen-2-one
CID 12002394
4-(4-Bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
CID 20633774
4-(4-Bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
CID 20633781
4-(4-Chlorophenyl)sulfanyl-3-[[4-(4-chlorophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
CID 20633782
3,3'-Methylenebis[4-tosylcoumarin]
CID 22743464
3,4-Bis[(4-methoxyphenyl)sulfanyl]chromen-2-one
CID 58763441
[4-[4-(4-Diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium
CID 59547529
[4-[3-(4-Diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium
CID 59547533

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The IUPAC name of 4-(2,5-dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one (CID 11203966) is 4-(2,5-dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one.
What is the SMILES notation for 4-(2,5-dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The canonical SMILES for 4-(2,5-dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one is Cc1ccc(C)c(Sc2c(Cc3c(Sc4cc(C)ccc4C)c4ccccc4oc3=O)c(=O)oc3ccccc23)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The InChIKey is BWOSAUGXNFZDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28O4S2/c1-20-13-15-22(3)30(17-20)40-32-24-9-5-7-11-28(24)38-34(36)26(32)19-27-33(41-31-18-21(2)14-16-23(31)4)25-10-6-8-12-29(25)39-35(27)37/h5-18H,19H2,1-4H3.
What are the key properties of 4-(2,5-dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
4-(2,5-dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one has a molecular weight of 576.74 g/mol, XLogP of 9.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one is sourced from PubChem (CID 11203966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).