1,2-dimethylthianthrene

C14H12S2 — CID 3015465

IUPAC1,2-dimethylthianthrene
SMILESCc1ccc2c(c1C)Sc1ccccc1S2
InChIInChI=1S/C14H12S2/c1-9-7-8-13-14(10(9)2)16-12-6-4-3-5-11(12)15-13/h3-8H,1-2H3
InChIKeyXWTUFPFWNHRJNF-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.92
Rot. Bonds

About 1,2-dimethylthianthrene

1,2-dimethylthianthrene (PubChem CID 3015465) has the molecular formula C14H12S2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1,2-dimethylthianthrene.

Molecular Properties

Compound Name1,2-dimethylthianthrene
PubChem CID3015465
Molecular FormulaC14H12S2
Molecular Weight244.38 g/mol
Exact Mass244.04
IUPAC Name1,2-dimethylthianthrene
SMILESCc1ccc2c(c1C)Sc1ccccc1S2
InChIInChI=1S/C14H12S2/c1-9-7-8-13-14(10(9)2)16-12-6-4-3-5-11(12)15-13/h3-8H,1-2H3
InChIKeyXWTUFPFWNHRJNF-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylthianthrene?
The IUPAC name of 1,2-dimethylthianthrene (CID 3015465) is 1,2-dimethylthianthrene.
What is the SMILES notation for 1,2-dimethylthianthrene?
The canonical SMILES for 1,2-dimethylthianthrene is Cc1ccc2c(c1C)Sc1ccccc1S2.
What is the InChIKey of 1,2-dimethylthianthrene?
The InChIKey is XWTUFPFWNHRJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12S2/c1-9-7-8-13-14(10(9)2)16-12-6-4-3-5-11(12)15-13/h3-8H,1-2H3.
What are the key properties of 1,2-dimethylthianthrene?
1,2-dimethylthianthrene has a molecular weight of 244.38 g/mol, XLogP of 4.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylthianthrene is sourced from PubChem (CID 3015465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).