1-methylthianthrene

C13H10S2 — CID 10489662

IUPAC1-methylthianthrene
SMILESCc1cccc2c1Sc1ccccc1S2
InChIInChI=1S/C13H10S2/c1-9-5-4-8-12-13(9)15-11-7-3-2-6-10(11)14-12/h2-8H,1H3
InChIKeyLEIKPMFRIYWHKW-UHFFFAOYSA-N
MW230.36 g/mol
LogP4.61
Rot. Bonds

About 1-methylthianthrene

1-methylthianthrene (PubChem CID 10489662) has the molecular formula C13H10S2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 1-methylthianthrene.

Molecular Properties

Compound Name1-methylthianthrene
PubChem CID10489662
Molecular FormulaC13H10S2
Molecular Weight230.36 g/mol
Exact Mass230.02
IUPAC Name1-methylthianthrene
SMILESCc1cccc2c1Sc1ccccc1S2
InChIInChI=1S/C13H10S2/c1-9-5-4-8-12-13(9)15-11-7-3-2-6-10(11)14-12/h2-8H,1H3
InChIKeyLEIKPMFRIYWHKW-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Mesulfen
CID 667491
Thioxanthene
CID 67495
Benzene, 1-methyl-2-(phenylthio)-
CID 139652
Dibenzo[b,f]thiepin
CID 136074
9H-thioxanthene 10-oxide
CID 5324695
Benzene, 1-methyl-3-(phenylthio)-
CID 139633
Thioflavin
CID 22251
2,8-Dimethylthianthrene
CID 67272
1,2-Dimethylthianthrene
CID 3015465
Thiochroman
CID 137415
Benzene, 1,1'-thiobis(2-methyl-
CID 138284
9H-Thioxanthene, 9,9-dimethyl-
CID 140463

Frequently Asked Questions

What is the IUPAC name of 1-methylthianthrene?
The IUPAC name of 1-methylthianthrene (CID 10489662) is 1-methylthianthrene.
What is the SMILES notation for 1-methylthianthrene?
The canonical SMILES for 1-methylthianthrene is Cc1cccc2c1Sc1ccccc1S2.
What is the InChIKey of 1-methylthianthrene?
The InChIKey is LEIKPMFRIYWHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10S2/c1-9-5-4-8-12-13(9)15-11-7-3-2-6-10(11)14-12/h2-8H,1H3.
What are the key properties of 1-methylthianthrene?
1-methylthianthrene has a molecular weight of 230.36 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylthianthrene is sourced from PubChem (CID 10489662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).