2-methylthionine 1-oxide

C9H10OS — CID 154020369

IUPAC2-methylthionine 1-oxide
SMILESC/C1=C/C=C\C=C/C=C\S1=O
InChIInChI=1S/C9H10OS/c1-9-7-5-3-2-4-6-8-11(9)10/h2-8H,1H3/b4-2-,5-3-,8-6-,9-7-
InChIKeyFDDPRLRTVLSOCM-KMHXQRNQSA-N
MW166.24 g/mol
LogP2.28
Rot. Bonds

About 2-methylthionine 1-oxide

2-methylthionine 1-oxide (PubChem CID 154020369) has the molecular formula C9H10OS and a molecular weight of 166.24 g/mol. Its IUPAC name is 2-methylthionine 1-oxide.

Molecular Properties

Compound Name2-methylthionine 1-oxide
PubChem CID154020369
Molecular FormulaC9H10OS
Molecular Weight166.24 g/mol
Exact Mass166.05
IUPAC Name2-methylthionine 1-oxide
SMILESC/C1=C/C=C\C=C/C=C\S1=O
InChIInChI=1S/C9H10OS/c1-9-7-5-3-2-4-6-8-11(9)10/h2-8H,1H3/b4-2-,5-3-,8-6-,9-7-
InChIKeyFDDPRLRTVLSOCM-KMHXQRNQSA-N
XLogP2.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methylthionine 1-oxide?
The IUPAC name of 2-methylthionine 1-oxide (CID 154020369) is 2-methylthionine 1-oxide.
What is the SMILES notation for 2-methylthionine 1-oxide?
The canonical SMILES for 2-methylthionine 1-oxide is C/C1=C/C=C\C=C/C=C\S1=O.
What is the InChIKey of 2-methylthionine 1-oxide?
The InChIKey is FDDPRLRTVLSOCM-KMHXQRNQSA-N. The full InChI is InChI=1S/C9H10OS/c1-9-7-5-3-2-4-6-8-11(9)10/h2-8H,1H3/b4-2-,5-3-,8-6-,9-7-.
What are the key properties of 2-methylthionine 1-oxide?
2-methylthionine 1-oxide has a molecular weight of 166.24 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylthionine 1-oxide is sourced from PubChem (CID 154020369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).