O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate

C29H20O4S3 — CID 161321595

IUPACO-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
SMILESCc1ccc2c(c1)Oc1cc(OC(=S)SSCc3ccccc3)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C29H20O4S3/c1-18-11-13-23-25(15-18)32-26-16-20(31-28(34)36-35-17-19-7-3-2-4-8-19)12-14-24(26)29(23)22-10-6-5-9-21(22)27(30)33-29/h2-16H,17H2,1H3
InChIKeyYOARLGHVWGRQHU-UHFFFAOYSA-N
MW528.68 g/mol
LogP7.81
Rot. Bonds4

About O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate

O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate (PubChem CID 161321595) has the molecular formula C29H20O4S3 and a molecular weight of 528.68 g/mol. Its IUPAC name is O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate.

Molecular Properties

Compound NameO-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
PubChem CID161321595
Molecular FormulaC29H20O4S3
Molecular Weight528.68 g/mol
Exact Mass528.05
IUPAC NameO-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
SMILESCc1ccc2c(c1)Oc1cc(OC(=S)SSCc3ccccc3)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C29H20O4S3/c1-18-11-13-23-25(15-18)32-26-16-20(31-28(34)36-35-17-19-7-3-2-4-8-19)12-14-24(26)29(23)22-10-6-5-9-21(22)27(30)33-29/h2-16H,17H2,1H3
InChIKeyYOARLGHVWGRQHU-UHFFFAOYSA-N
XLogP7.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
CID 153370334
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate
CID 157215631
O-[3-oxo-6'-(phenyldisulfanyl)carbothioyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl] (phenyldisulfanyl)methanethioate
CID 153370359
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 159193234
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 58325865
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068
3'-methyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58112656
CID 153370355
CID 153370355
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099

Frequently Asked Questions

What is the IUPAC name of O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate?
The IUPAC name of O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate (CID 161321595) is O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate.
What is the SMILES notation for O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate?
The canonical SMILES for O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate is Cc1ccc2c(c1)Oc1cc(OC(=S)SSCc3ccccc3)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate?
The InChIKey is YOARLGHVWGRQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O4S3/c1-18-11-13-23-25(15-18)32-26-16-20(31-28(34)36-35-17-19-7-3-2-4-8-19)12-14-24(26)29(23)22-10-6-5-9-21(22)27(30)33-29/h2-16H,17H2,1H3.
What are the key properties of O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate?
O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate has a molecular weight of 528.68 g/mol, XLogP of 7.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate is sourced from PubChem (CID 161321595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).