ethanol;methylsulfinylmethane;hydrate

C4H14O3S — CID 86745966

IUPACethanol;methylsulfinylmethane;hydrate
SMILESCCO.CS(C)=O.O
InChIInChI=1S/C2H6OS.C2H6O.H2O/c1-4(2)3;1-2-3;/h1-2H3;3H,2H2,1H3;1H2
InChIKeyVMDLOMDTWVRKEJ-UHFFFAOYSA-N
MW142.22 g/mol
LogP-0.83
Rot. Bonds

About ethanol;methylsulfinylmethane;hydrate

ethanol;methylsulfinylmethane;hydrate (PubChem CID 86745966) has the molecular formula C4H14O3S and a molecular weight of 142.22 g/mol. Its IUPAC name is ethanol;methylsulfinylmethane;hydrate.

Molecular Properties

Compound Nameethanol;methylsulfinylmethane;hydrate
PubChem CID86745966
Molecular FormulaC4H14O3S
Molecular Weight142.22 g/mol
Exact Mass142.07
IUPAC Nameethanol;methylsulfinylmethane;hydrate
SMILESCCO.CS(C)=O.O
InChIInChI=1S/C2H6OS.C2H6O.H2O/c1-4(2)3;1-2-3;/h1-2H3;3H,2H2,1H3;1H2
InChIKeyVMDLOMDTWVRKEJ-UHFFFAOYSA-N
XLogP-0.83
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethanol;methylsulfinylmethane;hydrate?
The IUPAC name of ethanol;methylsulfinylmethane;hydrate (CID 86745966) is ethanol;methylsulfinylmethane;hydrate.
What is the SMILES notation for ethanol;methylsulfinylmethane;hydrate?
The canonical SMILES for ethanol;methylsulfinylmethane;hydrate is CCO.CS(C)=O.O.
What is the InChIKey of ethanol;methylsulfinylmethane;hydrate?
The InChIKey is VMDLOMDTWVRKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6OS.C2H6O.H2O/c1-4(2)3;1-2-3;/h1-2H3;3H,2H2,1H3;1H2.
What are the key properties of ethanol;methylsulfinylmethane;hydrate?
ethanol;methylsulfinylmethane;hydrate has a molecular weight of 142.22 g/mol, XLogP of -0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;methylsulfinylmethane;hydrate is sourced from PubChem (CID 86745966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).