2-ethoxycarbothioylsulfanylpropanoic acid

C6H10O3S2 — CID 23424291

IUPAC2-ethoxycarbothioylsulfanylpropanoic acid
SMILESCCOC(=S)SC(C)C(=O)O
InChIInChI=1S/C6H10O3S2/c1-3-9-6(10)11-4(2)5(7)8/h4H,3H2,1-2H3,(H,7,8)
InChIKeyLWNPIVOFJQQAMH-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.51
Rot. Bonds3

About 2-ethoxycarbothioylsulfanylpropanoic acid

2-ethoxycarbothioylsulfanylpropanoic acid (PubChem CID 23424291) has the molecular formula C6H10O3S2 and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-ethoxycarbothioylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-ethoxycarbothioylsulfanylpropanoic acid
PubChem CID23424291
Molecular FormulaC6H10O3S2
Molecular Weight194.28 g/mol
Exact Mass194.01
IUPAC Name2-ethoxycarbothioylsulfanylpropanoic acid
SMILESCCOC(=S)SC(C)C(=O)O
InChIInChI=1S/C6H10O3S2/c1-3-9-6(10)11-4(2)5(7)8/h4H,3H2,1-2H3,(H,7,8)
InChIKeyLWNPIVOFJQQAMH-UHFFFAOYSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.51
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

propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 167689890
octadecyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612071
2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate
CID 146370207
O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate
CID 177387615
ethyl 2-phenoxycarbothioylsulfanylpropanoate
CID 132530371
O-ethyl 3-(2,3-dimethylbutan-2-yloxy)but-3-en-2-ylsulfanylmethanethioate
CID 175622911
3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612070
ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
CID 11506966
ethoxymethanedithioic acid;2-sulfanylpropanoic acid
CID 158327861
O-ethyl ethylsulfanylmethanethioate;propanoic acid
CID 175095142
ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate
CID 11357869
2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethyl 2-ethoxycarbothioylsulfanylpropanoate
CID 59620828

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbothioylsulfanylpropanoic acid?
The IUPAC name of 2-ethoxycarbothioylsulfanylpropanoic acid (CID 23424291) is 2-ethoxycarbothioylsulfanylpropanoic acid.
What is the SMILES notation for 2-ethoxycarbothioylsulfanylpropanoic acid?
The canonical SMILES for 2-ethoxycarbothioylsulfanylpropanoic acid is CCOC(=S)SC(C)C(=O)O.
What is the InChIKey of 2-ethoxycarbothioylsulfanylpropanoic acid?
The InChIKey is LWNPIVOFJQQAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S2/c1-3-9-6(10)11-4(2)5(7)8/h4H,3H2,1-2H3,(H,7,8).
What are the key properties of 2-ethoxycarbothioylsulfanylpropanoic acid?
2-ethoxycarbothioylsulfanylpropanoic acid has a molecular weight of 194.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbothioylsulfanylpropanoic acid is sourced from PubChem (CID 23424291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).