ethanol;methylsulfanylmethane;hydrate

C4H14O2S — CID 172863799

IUPACethanol;methylsulfanylmethane;hydrate
SMILESCCO.CSC.O
InChIInChI=1S/C2H6O.C2H6S.H2O/c1-2-3;1-3-2;/h3H,2H2,1H3;1-2H3;1H2
InChIKeyZSDSOLGSSFOXID-UHFFFAOYSA-N
MW126.22 g/mol
LogP0.15
Rot. Bonds

About ethanol;methylsulfanylmethane;hydrate

ethanol;methylsulfanylmethane;hydrate (PubChem CID 172863799) has the molecular formula C4H14O2S and a molecular weight of 126.22 g/mol. Its IUPAC name is ethanol;methylsulfanylmethane;hydrate.

Molecular Properties

Compound Nameethanol;methylsulfanylmethane;hydrate
PubChem CID172863799
Molecular FormulaC4H14O2S
Molecular Weight126.22 g/mol
Exact Mass126.07
IUPAC Nameethanol;methylsulfanylmethane;hydrate
SMILESCCO.CSC.O
InChIInChI=1S/C2H6O.C2H6S.H2O/c1-2-3;1-3-2;/h3H,2H2,1H3;1-2H3;1H2
InChIKeyZSDSOLGSSFOXID-UHFFFAOYSA-N
XLogP0.15
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.22
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethanol;methylsulfanylmethane;hydrate?
The IUPAC name of ethanol;methylsulfanylmethane;hydrate (CID 172863799) is ethanol;methylsulfanylmethane;hydrate.
What is the SMILES notation for ethanol;methylsulfanylmethane;hydrate?
The canonical SMILES for ethanol;methylsulfanylmethane;hydrate is CCO.CSC.O.
What is the InChIKey of ethanol;methylsulfanylmethane;hydrate?
The InChIKey is ZSDSOLGSSFOXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O.C2H6S.H2O/c1-2-3;1-3-2;/h3H,2H2,1H3;1-2H3;1H2.
What are the key properties of ethanol;methylsulfanylmethane;hydrate?
ethanol;methylsulfanylmethane;hydrate has a molecular weight of 126.22 g/mol, XLogP of 0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;methylsulfanylmethane;hydrate is sourced from PubChem (CID 172863799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).