2,7-dimethylthionine

C10H12S — CID 144983268

IUPAC2,7-dimethylthionine
SMILESCc1ccccc(C)scc1
InChIInChI=1S/C10H12S/c1-9-5-3-4-6-10(2)11-8-7-9/h3-8H,1-2H3/b4-3-,8-7-,9-5-,10-6-
InChIKeyJGSOFMOEHSJCRX-SKBVENDYSA-N
MW164.27 g/mol
LogP3.49
Rot. Bonds

About 2,7-dimethylthionine

2,7-dimethylthionine (PubChem CID 144983268) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is 2,7-dimethylthionine.

Molecular Properties

Compound Name2,7-dimethylthionine
PubChem CID144983268
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name2,7-dimethylthionine
SMILESCc1ccccc(C)scc1
InChIInChI=1S/C10H12S/c1-9-5-3-4-6-10(2)11-8-7-9/h3-8H,1-2H3/b4-3-,8-7-,9-5-,10-6-
InChIKeyJGSOFMOEHSJCRX-SKBVENDYSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethylthionine?
The IUPAC name of 2,7-dimethylthionine (CID 144983268) is 2,7-dimethylthionine.
What is the SMILES notation for 2,7-dimethylthionine?
The canonical SMILES for 2,7-dimethylthionine is Cc1ccccc(C)scc1.
What is the InChIKey of 2,7-dimethylthionine?
The InChIKey is JGSOFMOEHSJCRX-SKBVENDYSA-N. The full InChI is InChI=1S/C10H12S/c1-9-5-3-4-6-10(2)11-8-7-9/h3-8H,1-2H3/b4-3-,8-7-,9-5-,10-6-.
What are the key properties of 2,7-dimethylthionine?
2,7-dimethylthionine has a molecular weight of 164.27 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethylthionine is sourced from PubChem (CID 144983268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).