3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one

C22H18O2S2 — CID 10385011

IUPAC3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one
SMILESCc1ccc2sc(C)c(-c3c(C)sc4ccc(C)cc4c3=O)c(=O)c2c1
InChIInChI=1S/C22H18O2S2/c1-11-5-7-17-15(9-11)21(23)19(13(3)25-17)20-14(4)26-18-8-6-12(2)10-16(18)22(20)24/h5-10H,1-4H3
InChIKeyKSWLNDIPJBJXQH-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.74
Rot. Bonds1

About 3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one

3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one (PubChem CID 10385011) has the molecular formula C22H18O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one.

Molecular Properties

Compound Name3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one
PubChem CID10385011
Molecular FormulaC22H18O2S2
Molecular Weight378.52 g/mol
Exact Mass378.07
IUPAC Name3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one
SMILESCc1ccc2sc(C)c(-c3c(C)sc4ccc(C)cc4c3=O)c(=O)c2c1
InChIInChI=1S/C22H18O2S2/c1-11-5-7-17-15(9-11)21(23)19(13(3)25-17)20-14(4)26-18-8-6-12(2)10-16(18)22(20)24/h5-10H,1-4H3
InChIKeyKSWLNDIPJBJXQH-UHFFFAOYSA-N
XLogP5.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,18-dimethyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 155358638
2,5-dimethyl-1-benzothiophene-3-carbonitrile
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7-methyl-9-oxothioxanthene-3-carbonitrile
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3-(chloromethyl)-2,7-dimethylthiochromeno[3,2-b]furan-9-one
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2,5-dimethyl-3-[(Z)-prop-1-enyl]-1-benzothiophene
CID 174370194
6-chloro-2,3-dimethylthiochromen-4-one
CID 86172878
7-methyl-9-oxothioxanthene-3-carboxylic acid chloride
CID 86587294
7-methyl-9-oxothioxanthene-3-carboxamide
CID 10730685
5-chloro-2-methyl-3-(4-methylphenyl)-1-benzothiophene
CID 4672420
7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone
CID 18986998
11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one
CID 59502538
2-cyclopropyl-3-(2-cyclopropyl-5-methyl-1-benzothiophen-3-yl)-5-methyl-1-benzothiophene
CID 177465955

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one?
The IUPAC name of 3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one (CID 10385011) is 3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one.
What is the SMILES notation for 3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one?
The canonical SMILES for 3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one is Cc1ccc2sc(C)c(-c3c(C)sc4ccc(C)cc4c3=O)c(=O)c2c1.
What is the InChIKey of 3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one?
The InChIKey is KSWLNDIPJBJXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O2S2/c1-11-5-7-17-15(9-11)21(23)19(13(3)25-17)20-14(4)26-18-8-6-12(2)10-16(18)22(20)24/h5-10H,1-4H3.
What are the key properties of 3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one?
3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one has a molecular weight of 378.52 g/mol, XLogP of 5.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one is sourced from PubChem (CID 10385011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).