O-ethyl ethylsulfanylmethanethioate;propanoic acid

C8H16O3S2 — CID 175095142

IUPACO-ethyl ethylsulfanylmethanethioate;propanoic acid
SMILESCCC(=O)O.CCOC(=S)SCC
InChIInChI=1S/C5H10OS2.C3H6O2/c1-3-6-5(7)8-4-2;1-2-3(4)5/h3-4H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyMMGBVYCDLYSBJU-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.54
Rot. Bonds3

About O-ethyl ethylsulfanylmethanethioate;propanoic acid

O-ethyl ethylsulfanylmethanethioate;propanoic acid (PubChem CID 175095142) has the molecular formula C8H16O3S2 and a molecular weight of 224.35 g/mol. Its IUPAC name is O-ethyl ethylsulfanylmethanethioate;propanoic acid.

Molecular Properties

Compound NameO-ethyl ethylsulfanylmethanethioate;propanoic acid
PubChem CID175095142
Molecular FormulaC8H16O3S2
Molecular Weight224.35 g/mol
Exact Mass224.05
IUPAC NameO-ethyl ethylsulfanylmethanethioate;propanoic acid
SMILESCCC(=O)O.CCOC(=S)SCC
InChIInChI=1S/C5H10OS2.C3H6O2/c1-3-6-5(7)8-4-2;1-2-3(4)5/h3-4H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyMMGBVYCDLYSBJU-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174427975
CID 174427975
18-ethoxycarbothioylsulfanyloctadecanoic acid
CID 44542132
ethyl carbamate;propanoic acid
CID 158069728
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
ethoxycarbothioylsulfanylmethanesulfonate
CID 23517443
2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291
O-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate
CID 142750039
ethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate
CID 10860189
[(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate
CID 87813381
ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
CID 11506966
ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate
CID 86228258
ethyl 2-fluoroacetate;propanoic acid
CID 175746164

Frequently Asked Questions

What is the IUPAC name of O-ethyl ethylsulfanylmethanethioate;propanoic acid?
The IUPAC name of O-ethyl ethylsulfanylmethanethioate;propanoic acid (CID 175095142) is O-ethyl ethylsulfanylmethanethioate;propanoic acid.
What is the SMILES notation for O-ethyl ethylsulfanylmethanethioate;propanoic acid?
The canonical SMILES for O-ethyl ethylsulfanylmethanethioate;propanoic acid is CCC(=O)O.CCOC(=S)SCC.
What is the InChIKey of O-ethyl ethylsulfanylmethanethioate;propanoic acid?
The InChIKey is MMGBVYCDLYSBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS2.C3H6O2/c1-3-6-5(7)8-4-2;1-2-3(4)5/h3-4H2,1-2H3;2H2,1H3,(H,4,5).
What are the key properties of O-ethyl ethylsulfanylmethanethioate;propanoic acid?
O-ethyl ethylsulfanylmethanethioate;propanoic acid has a molecular weight of 224.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl ethylsulfanylmethanethioate;propanoic acid is sourced from PubChem (CID 175095142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).