(2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium

C6H13OS2+ — CID 71380765

IUPAC(2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium
SMILESCCSC(=O)C[S+](C)C
InChIInChI=1S/C6H13OS2/c1-4-8-6(7)5-9(2)3/h4-5H2,1-3H3/q+1
InChIKeyGUOJGEGSINNFBI-UHFFFAOYSA-N
MW165.30 g/mol
LogP1.14
Rot. Bonds3

About (2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium

(2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium (PubChem CID 71380765) has the molecular formula C6H13OS2+ and a molecular weight of 165.30 g/mol. Its IUPAC name is (2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium.

Molecular Properties

Compound Name(2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium
PubChem CID71380765
Molecular FormulaC6H13OS2+
Molecular Weight165.30 g/mol
Exact Mass165.04
IUPAC Name(2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium
SMILESCCSC(=O)C[S+](C)C
InChIInChI=1S/C6H13OS2/c1-4-8-6(7)5-9(2)3/h4-5H2,1-3H3/q+1
InChIKeyGUOJGEGSINNFBI-UHFFFAOYSA-N
XLogP1.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.30
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-ethyl 2-hydroxyethanethioate
CID 57098490
S-ethyl 3-oxobutanethioate
CID 538325
S-ethyl 2-methoxyethanethioate
CID 15145870
triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium
CID 90697041
S-ethyl 3,3,3-trifluoropropanethioate
CID 19101953
S-ethyl 3-ethylsulfanylpropanethioate
CID 14948084
dimethyl(2-oxopropyl)sulfanium
CID 10998003
S-ethyl 3-sulfanylbutanethioate
CID 87476653
S-ethyl carbamothioate
CID 12673087
S-ethyl 3-(4-methylphenyl)propanethioate
CID 161024746
butane;S-ethyl N,N-dipropylcarbamothioate
CID 88766037
S-ethyl 16-oxohexadecanethioate
CID 102082817

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium?
The IUPAC name of (2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium (CID 71380765) is (2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium.
What is the SMILES notation for (2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium?
The canonical SMILES for (2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium is CCSC(=O)C[S+](C)C.
What is the InChIKey of (2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium?
The InChIKey is GUOJGEGSINNFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13OS2/c1-4-8-6(7)5-9(2)3/h4-5H2,1-3H3/q+1.
What are the key properties of (2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium?
(2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium has a molecular weight of 165.30 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium is sourced from PubChem (CID 71380765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).