2-methylthionine;dihydrate

C9H14O2S — CID 118481373

IUPAC2-methylthionine;dihydrate
SMILESCc1cccccccs1.O.O
InChIInChI=1S/C9H10S.2H2O/c1-9-7-5-3-2-4-6-8-10-9;;/h2-8H,1H3;2*1H2/b4-2-,5-3-,8-6-,9-7-;;
InChIKeyWZDUOGMVQOKXIK-AIRGZKMXSA-N
MW186.28 g/mol
LogP1.53
Rot. Bonds

About 2-methylthionine;dihydrate

2-methylthionine;dihydrate (PubChem CID 118481373) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 2-methylthionine;dihydrate.

Molecular Properties

Compound Name2-methylthionine;dihydrate
PubChem CID118481373
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name2-methylthionine;dihydrate
SMILESCc1cccccccs1.O.O
InChIInChI=1S/C9H10S.2H2O/c1-9-7-5-3-2-4-6-8-10-9;;/h2-8H,1H3;2*1H2/b4-2-,5-3-,8-6-,9-7-;;
InChIKeyWZDUOGMVQOKXIK-AIRGZKMXSA-N
XLogP1.53
TPSA63.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methylthionine;dihydrate?
The IUPAC name of 2-methylthionine;dihydrate (CID 118481373) is 2-methylthionine;dihydrate.
What is the SMILES notation for 2-methylthionine;dihydrate?
The canonical SMILES for 2-methylthionine;dihydrate is Cc1cccccccs1.O.O.
What is the InChIKey of 2-methylthionine;dihydrate?
The InChIKey is WZDUOGMVQOKXIK-AIRGZKMXSA-N. The full InChI is InChI=1S/C9H10S.2H2O/c1-9-7-5-3-2-4-6-8-10-9;;/h2-8H,1H3;2*1H2/b4-2-,5-3-,8-6-,9-7-;;.
What are the key properties of 2-methylthionine;dihydrate?
2-methylthionine;dihydrate has a molecular weight of 186.28 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylthionine;dihydrate is sourced from PubChem (CID 118481373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).