2-ethylsulfanylcarbothioyloxyacetic acid

C5H8O3S2 — CID 13360792

IUPAC2-ethylsulfanylcarbothioyloxyacetic acid
SMILESCCSC(=S)OCC(=O)O
InChIInChI=1S/C5H8O3S2/c1-2-10-5(9)8-3-4(6)7/h2-3H2,1H3,(H,6,7)
InChIKeyRRIZNYGZZJOBAK-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.13
Rot. Bonds3

About 2-ethylsulfanylcarbothioyloxyacetic acid

2-ethylsulfanylcarbothioyloxyacetic acid (PubChem CID 13360792) has the molecular formula C5H8O3S2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-ethylsulfanylcarbothioyloxyacetic acid.

Molecular Properties

Compound Name2-ethylsulfanylcarbothioyloxyacetic acid
PubChem CID13360792
Molecular FormulaC5H8O3S2
Molecular Weight180.25 g/mol
Exact Mass179.99
IUPAC Name2-ethylsulfanylcarbothioyloxyacetic acid
SMILESCCSC(=S)OCC(=O)O
InChIInChI=1S/C5H8O3S2/c1-2-10-5(9)8-3-4(6)7/h2-3H2,1H3,(H,6,7)
InChIKeyRRIZNYGZZJOBAK-UHFFFAOYSA-N
XLogP1.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.13
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

{[(Carboxymethoxy)carbothioyl]sulfanyl}acetic acid
CID 237754
2-Methylsulfanylcarbothioyloxyacetic acid
CID 12815312
2-[[(1,1-Dimethylethyl)thio]thioxomethoxy]acetic acid
CID 12815313
Dimethyl 2,2'-sulfanediylbis(hydroxyacetate)
CID 22181984
S-ethyl O-(ethoxy-carbonyl-methyl) dithiocarbonate
CID 11805921
1,3-Bis(methylthio)-2-(carboxymethoxy)propane
CID 167993217
2-Fluoro-2-(2-methylsulfanylethoxy)acetic acid
CID 127019825
Methyl 2-hydroxy-2-methylsulfanylacetate
CID 18764895
Acetic acid, [[2-(carboxymethoxy)ethyl]thio]-
CID 20513103
2-(2-(Methylthio)ethoxy)acetic acid
CID 21069790
2-Ethylsulfanyl-2-methoxyacetic acid
CID 21108635
2-Hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetic acid
CID 54090449

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylcarbothioyloxyacetic acid?
The IUPAC name of 2-ethylsulfanylcarbothioyloxyacetic acid (CID 13360792) is 2-ethylsulfanylcarbothioyloxyacetic acid.
What is the SMILES notation for 2-ethylsulfanylcarbothioyloxyacetic acid?
The canonical SMILES for 2-ethylsulfanylcarbothioyloxyacetic acid is CCSC(=S)OCC(=O)O.
What is the InChIKey of 2-ethylsulfanylcarbothioyloxyacetic acid?
The InChIKey is RRIZNYGZZJOBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S2/c1-2-10-5(9)8-3-4(6)7/h2-3H2,1H3,(H,6,7).
What are the key properties of 2-ethylsulfanylcarbothioyloxyacetic acid?
2-ethylsulfanylcarbothioyloxyacetic acid has a molecular weight of 180.25 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylcarbothioyloxyacetic acid is sourced from PubChem (CID 13360792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).