1,3,5,7-tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one

C14H12OS3 — CID 101251397

IUPAC1,3,5,7-tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one
SMILESCc1sc(C)c2c1C(=O)c1c(C)sc(C)c1C2=S
InChIInChI=1S/C14H12OS3/c1-5-9-11(7(3)17-5)14(16)12-8(4)18-6(2)10(12)13(9)15/h1-4H3
InChIKeyQKZAQHMKKALZTL-UHFFFAOYSA-N
MW292.45 g/mol
LogP4.35
Rot. Bonds

About 1,3,5,7-tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one

1,3,5,7-tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one (PubChem CID 101251397) has the molecular formula C14H12OS3 and a molecular weight of 292.45 g/mol. Its IUPAC name is 1,3,5,7-tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one.

Molecular Properties

Compound Name1,3,5,7-tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one
PubChem CID101251397
Molecular FormulaC14H12OS3
Molecular Weight292.45 g/mol
Exact Mass292.01
IUPAC Name1,3,5,7-tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one
SMILESCc1sc(C)c2c1C(=O)c1c(C)sc(C)c1C2=S
InChIInChI=1S/C14H12OS3/c1-5-9-11(7(3)17-5)14(16)12-8(4)18-6(2)10(12)13(9)15/h1-4H3
InChIKeyQKZAQHMKKALZTL-UHFFFAOYSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,6-Dithia-s-indacene-4,8-dione
CID 288498
1-(5-Acetyl-3,4-dimethylthieno[2,3-b]thiophen-2-yl)ethanone
CID 15414606
Benzo[1,3-b']dithiophene-4,8-dione, 3,7-bis(acetyl)-
CID 376542
1,3-Dimethyl-6,7-dihydrobenzo[c]thiophen-4(5H)-one
CID 5200260
1,3-Dibromo-5,7-bis(2-ethylhexyl)-4H,8H-benzo[1,2-c:4,5-c']dithiophene-4,8-dione
CID 132523609
1,3-Bis(2-ethylhexyl)benzo[1,2-c:4,5-c']dithiophene-4,8-dione
CID 166450258
1-(5,5-Dimethyl-3-trifluoromethyl-4,5,6,7-tetrahydro-benzo[c]thiophen-1-yl)-ethanone
CID 57508906
1-Acetyl-6,6-dimethyl-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one
CID 2778752
1,3,5,7-Tetramethylthieno[3,4-f][2]benzothiole-4,8-dione
CID 85846921
1-(3-Fluoro-4,5,6,7-tetrahydrobenzo[c]thiophen-1-yl)ethanone
CID 133055260
1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one
CID 162568212
1-(4,5,6,7-Tetrahydrobenzo[c]thiophen-1-yl)ethanone
CID 297437

Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one?
The IUPAC name of 1,3,5,7-tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one (CID 101251397) is 1,3,5,7-tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one.
What is the SMILES notation for 1,3,5,7-tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one?
The canonical SMILES for 1,3,5,7-tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one is Cc1sc(C)c2c1C(=O)c1c(C)sc(C)c1C2=S.
What is the InChIKey of 1,3,5,7-tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one?
The InChIKey is QKZAQHMKKALZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS3/c1-5-9-11(7(3)17-5)14(16)12-8(4)18-6(2)10(12)13(9)15/h1-4H3.
What are the key properties of 1,3,5,7-tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one?
1,3,5,7-tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one has a molecular weight of 292.45 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7-tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one is sourced from PubChem (CID 101251397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).