(2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium

C6H13O2S+ — CID 76822814

IUPAC(2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium
SMILESCCOC(O)=C[S+](C)C
InChIInChI=1S/C6H12O2S/c1-4-8-6(7)5-9(2)3/h5H,4H2,1-3H3/p+1
InChIKeyHOKIBTXDUCLZQR-UHFFFAOYSA-O
MW149.23 g/mol
LogP1.26
Rot. Bonds3

About (2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium

(2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium (PubChem CID 76822814) has the molecular formula C6H13O2S+ and a molecular weight of 149.23 g/mol. Its IUPAC name is (2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium.

Molecular Properties

Compound Name(2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium
PubChem CID76822814
Molecular FormulaC6H13O2S+
Molecular Weight149.23 g/mol
Exact Mass149.06
IUPAC Name(2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium
SMILESCCOC(O)=C[S+](C)C
InChIInChI=1S/C6H12O2S/c1-4-8-6(7)5-9(2)3/h5H,4H2,1-3H3/p+1
InChIKeyHOKIBTXDUCLZQR-UHFFFAOYSA-O
XLogP1.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.23
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-hydroxy-2-methoxyethenyl]-dimethylsulfanium
CID 131875419
(1Z,5Z)-1,6-diethoxyhexa-1,5-diene-1,6-diol
CID 50897516
(Z)-1-ethoxy-2-(methylideneamino)ethenol
CID 20753163
1-ethoxypent-1-ene-1,3-diol
CID 162291132
1-ethoxy-2-nitroethenol
CID 58981274
1-ethoxy-2-(15N)isothiocyanatoethenol
CID 15966879
ethyl 4-chloro-3-hydroxybut-3-enoate
CID 173003599
2-diethoxyphosphoryl-1-ethoxyethenol
CID 15972171
copper(1+);1-ethoxyethenolate
CID 73187688
butane;diethyl propanedioate
CID 87110467
3,4-diethoxyhexa-2,4-diene
CID 141009141
(3Z)-5-ethoxy-2,3-dimethylhexa-1,3,5-triene
CID 143876381

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium?
The IUPAC name of (2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium (CID 76822814) is (2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium.
What is the SMILES notation for (2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium?
The canonical SMILES for (2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium is CCOC(O)=C[S+](C)C.
What is the InChIKey of (2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium?
The InChIKey is HOKIBTXDUCLZQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H12O2S/c1-4-8-6(7)5-9(2)3/h5H,4H2,1-3H3/p+1.
What are the key properties of (2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium?
(2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium has a molecular weight of 149.23 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium is sourced from PubChem (CID 76822814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).