ethane;2-methylsulfanylacetic acid

C5H12O2S — CID 91186226

IUPACethane;2-methylsulfanylacetic acid
SMILESCC.CSCC(=O)O
InChIInChI=1S/C3H6O2S.C2H6/c1-6-2-3(4)5;1-2/h2H2,1H3,(H,4,5);1-2H3
InChIKeyFWGCJSFJNZUJTK-UHFFFAOYSA-N
MW136.22 g/mol
LogP1.46
Rot. Bonds2

About ethane;2-methylsulfanylacetic acid

ethane;2-methylsulfanylacetic acid (PubChem CID 91186226) has the molecular formula C5H12O2S and a molecular weight of 136.22 g/mol. Its IUPAC name is ethane;2-methylsulfanylacetic acid.

Molecular Properties

Compound Nameethane;2-methylsulfanylacetic acid
PubChem CID91186226
Molecular FormulaC5H12O2S
Molecular Weight136.22 g/mol
Exact Mass136.06
IUPAC Nameethane;2-methylsulfanylacetic acid
SMILESCC.CSCC(=O)O
InChIInChI=1S/C3H6O2S.C2H6/c1-6-2-3(4)5;1-2/h2H2,1H3,(H,4,5);1-2H3
InChIKeyFWGCJSFJNZUJTK-UHFFFAOYSA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylsulfanylacetic acid?
The IUPAC name of ethane;2-methylsulfanylacetic acid (CID 91186226) is ethane;2-methylsulfanylacetic acid.
What is the SMILES notation for ethane;2-methylsulfanylacetic acid?
The canonical SMILES for ethane;2-methylsulfanylacetic acid is CC.CSCC(=O)O.
What is the InChIKey of ethane;2-methylsulfanylacetic acid?
The InChIKey is FWGCJSFJNZUJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2S.C2H6/c1-6-2-3(4)5;1-2/h2H2,1H3,(H,4,5);1-2H3.
What are the key properties of ethane;2-methylsulfanylacetic acid?
ethane;2-methylsulfanylacetic acid has a molecular weight of 136.22 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylsulfanylacetic acid is sourced from PubChem (CID 91186226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).