O-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate

C34H20O5S6 — CID 153370359

IUPACO-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate
SMILESO=C1OC2(c3ccc(OC(=S)SSc4ccccc4)cc3Oc3cc(OC(=S)SSc4ccccc4)ccc32)c2ccccc21
InChIInChI=1S/C34H20O5S6/c35-31-25-13-7-8-14-26(25)34(39-31)27-17-15-21(36-32(40)44-42-23-9-3-1-4-10-23)19-29(27)38-30-20-22(16-18-28(30)34)37-33(41)45-43-24-11-5-2-6-12-24/h1-20H
InChIKeyGXPRKLZRUWEJCE-UHFFFAOYSA-N
MW700.93 g/mol
LogP10.46
Rot. Bonds6

About O-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate

O-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate (PubChem CID 153370359) has the molecular formula C34H20O5S6 and a molecular weight of 700.93 g/mol. Its IUPAC name is O-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate.

Molecular Properties

Compound NameO-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate
PubChem CID153370359
Molecular FormulaC34H20O5S6
Molecular Weight700.93 g/mol
Exact Mass699.96
IUPAC NameO-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate
SMILESO=C1OC2(c3ccc(OC(=S)SSc4ccccc4)cc3Oc3cc(OC(=S)SSc4ccccc4)ccc32)c2ccccc21
InChIInChI=1S/C34H20O5S6/c35-31-25-13-7-8-14-26(25)34(39-31)27-17-15-21(36-32(40)44-42-23-9-3-1-4-10-23)19-29(27)38-30-20-22(16-18-28(30)34)37-33(41)45-43-24-11-5-2-6-12-24/h1-20H
InChIKeyGXPRKLZRUWEJCE-UHFFFAOYSA-N
XLogP10.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.93
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 153370355
CID 153370355
O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
CID 153370334
O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
CID 161321595
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate
CID 157215631
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967

Frequently Asked Questions

What is the IUPAC name of O-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate?
The IUPAC name of O-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate (CID 153370359) is O-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate.
What is the SMILES notation for O-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate?
The canonical SMILES for O-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate is O=C1OC2(c3ccc(OC(=S)SSc4ccccc4)cc3Oc3cc(OC(=S)SSc4ccccc4)ccc32)c2ccccc21.
What is the InChIKey of O-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate?
The InChIKey is GXPRKLZRUWEJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20O5S6/c35-31-25-13-7-8-14-26(25)34(39-31)27-17-15-21(36-32(40)44-42-23-9-3-1-4-10-23)19-29(27)38-30-20-22(16-18-28(30)34)37-33(41)45-43-24-11-5-2-6-12-24/h1-20H.
What are the key properties of O-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate?
O-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate has a molecular weight of 700.93 g/mol, XLogP of 10.46, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate is sourced from PubChem (CID 153370359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).