1,2,3,4-tetramethylthianthrene

C16H16S2 — CID 14385117

IUPAC1,2,3,4-tetramethylthianthrene
SMILESCc1c(C)c(C)c2c(c1C)Sc1ccccc1S2
InChIInChI=1S/C16H16S2/c1-9-10(2)12(4)16-15(11(9)3)17-13-7-5-6-8-14(13)18-16/h5-8H,1-4H3
InChIKeyXIGHKTWDPDTMFO-UHFFFAOYSA-N
MW272.44 g/mol
LogP5.54
Rot. Bonds

About 1,2,3,4-tetramethylthianthrene

1,2,3,4-tetramethylthianthrene (PubChem CID 14385117) has the molecular formula C16H16S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1,2,3,4-tetramethylthianthrene.

Molecular Properties

Compound Name1,2,3,4-tetramethylthianthrene
PubChem CID14385117
Molecular FormulaC16H16S2
Molecular Weight272.44 g/mol
Exact Mass272.07
IUPAC Name1,2,3,4-tetramethylthianthrene
SMILESCc1c(C)c(C)c2c(c1C)Sc1ccccc1S2
InChIInChI=1S/C16H16S2/c1-9-10(2)12(4)16-15(11(9)3)17-13-7-5-6-8-14(13)18-16/h5-8H,1-4H3
InChIKeyXIGHKTWDPDTMFO-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.44
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetramethylthianthrene?
The IUPAC name of 1,2,3,4-tetramethylthianthrene (CID 14385117) is 1,2,3,4-tetramethylthianthrene.
What is the SMILES notation for 1,2,3,4-tetramethylthianthrene?
The canonical SMILES for 1,2,3,4-tetramethylthianthrene is Cc1c(C)c(C)c2c(c1C)Sc1ccccc1S2.
What is the InChIKey of 1,2,3,4-tetramethylthianthrene?
The InChIKey is XIGHKTWDPDTMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S2/c1-9-10(2)12(4)16-15(11(9)3)17-13-7-5-6-8-14(13)18-16/h5-8H,1-4H3.
What are the key properties of 1,2,3,4-tetramethylthianthrene?
1,2,3,4-tetramethylthianthrene has a molecular weight of 272.44 g/mol, XLogP of 5.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetramethylthianthrene is sourced from PubChem (CID 14385117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).