3-(3H-inden-1-yl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-(4-methylphenyl)cyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one;3-(4-methylphenyl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-methylsulfanyl-3-phenylcyclohepta[b]furan-2-one

C85H66O10S7 — CID 160653407

IUPAC3-(3H-inden-1-yl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-(4-methylphenyl)cyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one;3-(4-methylphenyl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-methylsulfanyl-3-phenylcyclohepta[b]furan-2-one
SMILESCSSc1cccc2c(-c3ccc(C)cc3)c(=O)oc-2c1.CSSc1cccc2c(-c3ccccc3)c(=O)oc-2c1.CSc1cccc2c(-c3ccc(C)cc3)c(=O)oc-2c1.CSc1cccc2c(-c3ccccc3)c(=O)oc-2c1.CSc1cccc2c(C3=CCc4ccccc43)c(=O)oc-2c1
InChIInChI=1S/C19H14O2S.C17H14O2S2.C17H14O2S.C16H12O2S2.C16H12O2S/c1-22-13-6-4-8-16-17(11-13)21-19(20)18(16)15-10-9-12-5-2-3-7-14(12)15;1-11-6-8-12(9-7-11)16-14-5-3-4-13(21-20-2)10-15(14)19-17(16)18;1-11-6-8-12(9-7-11)16-14-5-3-4-13(20-2)10-15(14)19-17(16)18;1-19-20-12-8-5-9-13-14(10-12)18-16(17)15(13)11-6-3-2-4-7-11;1-19-12-8-5-9-13-14(10-12)18-16(17)15(13)11-6-3-2-4-7-11/h2-8,10-11H,9H2,1H3;3-10H,1-2H3;3-10H,1-2H3;2-10H,1H3;2-10H,1H3
InChIKeyRKSJAKNPQHZPNE-UHFFFAOYSA-N
MW1471.92 g/mol
LogP22.90
Rot. Bonds12

About 3-(3H-inden-1-yl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-(4-methylphenyl)cyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one;3-(4-methylphenyl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-methylsulfanyl-3-phenylcyclohepta[b]furan-2-one

3-(3H-inden-1-yl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-(4-methylphenyl)cyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one;3-(4-methylphenyl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-methylsulfanyl-3-phenylcyclohepta[b]furan-2-one (PubChem CID 160653407) has the molecular formula C85H66O10S7 and a molecular weight of 1471.92 g/mol. Its IUPAC name is 3-(3H-inden-1-yl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-(4-methylphenyl)cyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one;3-(4-methylphenyl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-methylsulfanyl-3-phenylcyclohepta[b]furan-2-one.

Molecular Properties

Compound Name3-(3H-inden-1-yl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-(4-methylphenyl)cyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one;3-(4-methylphenyl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-methylsulfanyl-3-phenylcyclohepta[b]furan-2-one
PubChem CID160653407
Molecular FormulaC85H66O10S7
Molecular Weight1471.92 g/mol
Exact Mass1470.27
IUPAC Name3-(3H-inden-1-yl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-(4-methylphenyl)cyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one;3-(4-methylphenyl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-methylsulfanyl-3-phenylcyclohepta[b]furan-2-one
SMILESCSSc1cccc2c(-c3ccc(C)cc3)c(=O)oc-2c1.CSSc1cccc2c(-c3ccccc3)c(=O)oc-2c1.CSc1cccc2c(-c3ccc(C)cc3)c(=O)oc-2c1.CSc1cccc2c(-c3ccccc3)c(=O)oc-2c1.CSc1cccc2c(C3=CCc4ccccc43)c(=O)oc-2c1
InChIInChI=1S/C19H14O2S.C17H14O2S2.C17H14O2S.C16H12O2S2.C16H12O2S/c1-22-13-6-4-8-16-17(11-13)21-19(20)18(16)15-10-9-12-5-2-3-7-14(12)15;1-11-6-8-12(9-7-11)16-14-5-3-4-13(21-20-2)10-15(14)19-17(16)18;1-11-6-8-12(9-7-11)16-14-5-3-4-13(20-2)10-15(14)19-17(16)18;1-19-20-12-8-5-9-13-14(10-12)18-16(17)15(13)11-6-3-2-4-7-11;1-19-12-8-5-9-13-14(10-12)18-16(17)15(13)11-6-3-2-4-7-11/h2-8,10-11H,9H2,1H3;3-10H,1-2H3;3-10H,1-2H3;2-10H,1H3;2-10H,1H3
InChIKeyRKSJAKNPQHZPNE-UHFFFAOYSA-N
XLogP22.90
TPSA151.05 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.92
LogP ≤ 522.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-(3H-inden-1-yl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-(4-methylphenyl)cyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one;3-(4-methylphenyl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-methylsulfanyl-3-phenylcyclohepta[b]furan-2-one with MolForge

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Related Compounds

6-(4-methylsulfanylphenyl)-3,4-diphenylpyran-2-one
CID 11428674
6-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one
CID 11486407
3-(3,4-difluorophenyl)-1H-indene
CID 90234204
3-(2-oxocyclohepta[b]furan-3-yl)cyclohepta[b]furan-2-one
CID 102393739
6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one
CID 71350905
3-(2,4,5-trimethylphenyl)-1H-indene
CID 90235042
6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
CID 11406134
3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one
CID 11475133
3-(4-methylsulfanylphenyl)-4H-isoquinolin-1-one
CID 69181531
3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one
CID 86231779
1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene
CID 158033725
1-methylsulfanyl-2-(3-methylsulfanylphenyl)benzene
CID 71281372

Frequently Asked Questions

What is the IUPAC name of 3-(3H-inden-1-yl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-(4-methylphenyl)cyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one;3-(4-methylphenyl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-methylsulfanyl-3-phenylcyclohepta[b]furan-2-one?
The IUPAC name of 3-(3H-inden-1-yl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-(4-methylphenyl)cyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one;3-(4-methylphenyl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-methylsulfanyl-3-phenylcyclohepta[b]furan-2-one (CID 160653407) is 3-(3H-inden-1-yl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-(4-methylphenyl)cyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one;3-(4-methylphenyl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-methylsulfanyl-3-phenylcyclohepta[b]furan-2-one.
What is the SMILES notation for 3-(3H-inden-1-yl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-(4-methylphenyl)cyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one;3-(4-methylphenyl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-methylsulfanyl-3-phenylcyclohepta[b]furan-2-one?
The canonical SMILES for 3-(3H-inden-1-yl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-(4-methylphenyl)cyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one;3-(4-methylphenyl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-methylsulfanyl-3-phenylcyclohepta[b]furan-2-one is CSSc1cccc2c(-c3ccc(C)cc3)c(=O)oc-2c1.CSSc1cccc2c(-c3ccccc3)c(=O)oc-2c1.CSc1cccc2c(-c3ccc(C)cc3)c(=O)oc-2c1.CSc1cccc2c(-c3ccccc3)c(=O)oc-2c1.CSc1cccc2c(C3=CCc4ccccc43)c(=O)oc-2c1.
What is the InChIKey of 3-(3H-inden-1-yl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-(4-methylphenyl)cyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one;3-(4-methylphenyl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-methylsulfanyl-3-phenylcyclohepta[b]furan-2-one?
The InChIKey is RKSJAKNPQHZPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O2S.C17H14O2S2.C17H14O2S.C16H12O2S2.C16H12O2S/c1-22-13-6-4-8-16-17(11-13)21-19(20)18(16)15-10-9-12-5-2-3-7-14(12)15;1-11-6-8-12(9-7-11)16-14-5-3-4-13(21-20-2)10-15(14)19-17(16)18;1-11-6-8-12(9-7-11)16-14-5-3-4-13(20-2)10-15(14)19-17(16)18;1-19-20-12-8-5-9-13-14(10-12)18-16(17)15(13)11-6-3-2-4-7-11;1-19-12-8-5-9-13-14(10-12)18-16(17)15(13)11-6-3-2-4-7-11/h2-8,10-11H,9H2,1H3;3-10H,1-2H3;3-10H,1-2H3;2-10H,1H3;2-10H,1H3.
What are the key properties of 3-(3H-inden-1-yl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-(4-methylphenyl)cyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one;3-(4-methylphenyl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-methylsulfanyl-3-phenylcyclohepta[b]furan-2-one?
3-(3H-inden-1-yl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-(4-methylphenyl)cyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one;3-(4-methylphenyl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-methylsulfanyl-3-phenylcyclohepta[b]furan-2-one has a molecular weight of 1471.92 g/mol, XLogP of 22.90, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-inden-1-yl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-(4-methylphenyl)cyclohepta[b]furan-2-one;7-(methyldisulfanyl)-3-phenylcyclohepta[b]furan-2-one;3-(4-methylphenyl)-7-methylsulfanylcyclohepta[b]furan-2-one;7-methylsulfanyl-3-phenylcyclohepta[b]furan-2-one is sourced from PubChem (CID 160653407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).