6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide

C27H26OS3 — CID 130381320

IUPAC6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide
SMILESO=S1CCc2cc(C3Cc4cc(C5CSc6ccccc6C5)ccc4CS3)ccc2C1
InChIInChI=1S/C27H26OS3/c28-31-10-9-19-11-21(6-8-23(19)17-31)27-14-24-12-18(5-7-22(24)15-30-27)25-13-20-3-1-2-4-26(20)29-16-25/h1-8,11-12,25,27H,9-10,13-17H2
InChIKeyVTSCZYGUWVSBCU-UHFFFAOYSA-N
MW462.71 g/mol
LogP6.45
Rot. Bonds2

About 6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide

6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide (PubChem CID 130381320) has the molecular formula C27H26OS3 and a molecular weight of 462.71 g/mol. Its IUPAC name is 6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide.

Molecular Properties

Compound Name6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide
PubChem CID130381320
Molecular FormulaC27H26OS3
Molecular Weight462.71 g/mol
Exact Mass462.11
IUPAC Name6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide
SMILESO=S1CCc2cc(C3Cc4cc(C5CSc6ccccc6C5)ccc4CS3)ccc2C1
InChIInChI=1S/C27H26OS3/c28-31-10-9-19-11-21(6-8-23(19)17-31)27-14-24-12-18(5-7-22(24)15-30-27)25-13-20-3-1-2-4-26(20)29-16-25/h1-8,11-12,25,27H,9-10,13-17H2
InChIKeyVTSCZYGUWVSBCU-UHFFFAOYSA-N
XLogP6.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.71
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide?
The IUPAC name of 6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide (CID 130381320) is 6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide.
What is the SMILES notation for 6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide?
The canonical SMILES for 6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide is O=S1CCc2cc(C3Cc4cc(C5CSc6ccccc6C5)ccc4CS3)ccc2C1.
What is the InChIKey of 6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide?
The InChIKey is VTSCZYGUWVSBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26OS3/c28-31-10-9-19-11-21(6-8-23(19)17-31)27-14-24-12-18(5-7-22(24)15-30-27)25-13-20-3-1-2-4-26(20)29-16-25/h1-8,11-12,25,27H,9-10,13-17H2.
What are the key properties of 6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide?
6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide has a molecular weight of 462.71 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide is sourced from PubChem (CID 130381320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).