2,7-dimethylthianthrene 5-oxide

C14H12OS2 — CID 142700843

IUPAC2,7-dimethylthianthrene 5-oxide
SMILESCc1ccc2c(c1)Sc1ccc(C)cc1S2=O
InChIInChI=1S/C14H12OS2/c1-9-4-6-13-12(7-9)16-11-5-3-10(2)8-14(11)17(13)15/h3-8H,1-2H3
InChIKeyLLROILIXZBBBCQ-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.93
Rot. Bonds

About 2,7-dimethylthianthrene 5-oxide

2,7-dimethylthianthrene 5-oxide (PubChem CID 142700843) has the molecular formula C14H12OS2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2,7-dimethylthianthrene 5-oxide.

Molecular Properties

Compound Name2,7-dimethylthianthrene 5-oxide
PubChem CID142700843
Molecular FormulaC14H12OS2
Molecular Weight260.38 g/mol
Exact Mass260.03
IUPAC Name2,7-dimethylthianthrene 5-oxide
SMILESCc1ccc2c(c1)Sc1ccc(C)cc1S2=O
InChIInChI=1S/C14H12OS2/c1-9-4-6-13-12(7-9)16-11-5-3-10(2)8-14(11)17(13)15/h3-8H,1-2H3
InChIKeyLLROILIXZBBBCQ-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,8-dimethylphenoxathiine 10-oxide
CID 139056216
2,7-dimethyl-9H-thioxanthene 10-oxide
CID 70527771
2-methyldibenzothiophene 5-oxide
CID 102526913
3-methyl-9H-thioxanthene 10-oxide
CID 66885365
acetic acid;thianthrene;thianthrene 5-oxide
CID 159806519
5,16-dimethyl-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene
CID 70923107
7-methylthianthrene-2-thiol
CID 158547200
5-methyl-3H-1-benzothiophen-2-one
CID 12539107
6-methyl-2,3-dihydro-1,4-benzodithiine
CID 11789864
(3S)-3-iodo-3,7-dimethyl-2H-thianthrene
CID 71039151
3-methyl-10-(2-methylphenyl)phenothiazine 5-oxide
CID 59573079
2,8-dimethyl-10,12-dihydrobenzo[b][1,5]benzothiatellurocine
CID 20731398

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethylthianthrene 5-oxide?
The IUPAC name of 2,7-dimethylthianthrene 5-oxide (CID 142700843) is 2,7-dimethylthianthrene 5-oxide.
What is the SMILES notation for 2,7-dimethylthianthrene 5-oxide?
The canonical SMILES for 2,7-dimethylthianthrene 5-oxide is Cc1ccc2c(c1)Sc1ccc(C)cc1S2=O.
What is the InChIKey of 2,7-dimethylthianthrene 5-oxide?
The InChIKey is LLROILIXZBBBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS2/c1-9-4-6-13-12(7-9)16-11-5-3-10(2)8-14(11)17(13)15/h3-8H,1-2H3.
What are the key properties of 2,7-dimethylthianthrene 5-oxide?
2,7-dimethylthianthrene 5-oxide has a molecular weight of 260.38 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethylthianthrene 5-oxide is sourced from PubChem (CID 142700843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).