1-methoxythianthrene

C13H10OS2 — CID 5081860

IUPAC1-methoxythianthrene
SMILESCOc1cccc2c1Sc1ccccc1S2
InChIInChI=1S/C13H10OS2/c1-14-9-5-4-8-12-13(9)16-11-7-3-2-6-10(11)15-12/h2-8H,1H3
InChIKeyGOBVYINQRVPRKX-UHFFFAOYSA-N
MW246.36 g/mol
LogP4.31
Rot. Bonds1

About 1-methoxythianthrene

1-methoxythianthrene (PubChem CID 5081860) has the molecular formula C13H10OS2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 1-methoxythianthrene.

Molecular Properties

Compound Name1-methoxythianthrene
PubChem CID5081860
Molecular FormulaC13H10OS2
Molecular Weight246.36 g/mol
Exact Mass246.02
IUPAC Name1-methoxythianthrene
SMILESCOc1cccc2c1Sc1ccccc1S2
InChIInChI=1S/C13H10OS2/c1-14-9-5-4-8-12-13(9)16-11-7-3-2-6-10(11)15-12/h2-8H,1H3
InChIKeyGOBVYINQRVPRKX-UHFFFAOYSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxythianthrene?
The IUPAC name of 1-methoxythianthrene (CID 5081860) is 1-methoxythianthrene.
What is the SMILES notation for 1-methoxythianthrene?
The canonical SMILES for 1-methoxythianthrene is COc1cccc2c1Sc1ccccc1S2.
What is the InChIKey of 1-methoxythianthrene?
The InChIKey is GOBVYINQRVPRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10OS2/c1-14-9-5-4-8-12-13(9)16-11-7-3-2-6-10(11)15-12/h2-8H,1H3.
What are the key properties of 1-methoxythianthrene?
1-methoxythianthrene has a molecular weight of 246.36 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxythianthrene is sourced from PubChem (CID 5081860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).