3-(2-hydroxyethoxy)-3-oxopropanedithioic acid

C5H8O3S2 — CID 174999817

IUPAC3-(2-hydroxyethoxy)-3-oxopropanedithioic acid
SMILESO=C(CC(=S)S)OCCO
InChIInChI=1S/C5H8O3S2/c6-1-2-8-4(7)3-5(9)10/h6H,1-3H2,(H,9,10)
InChIKeyRBAKZXYBETXTOW-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.17
Rot. Bonds4

About 3-(2-hydroxyethoxy)-3-oxopropanedithioic acid

3-(2-hydroxyethoxy)-3-oxopropanedithioic acid (PubChem CID 174999817) has the molecular formula C5H8O3S2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(2-hydroxyethoxy)-3-oxopropanedithioic acid.

Molecular Properties

Compound Name3-(2-hydroxyethoxy)-3-oxopropanedithioic acid
PubChem CID174999817
Molecular FormulaC5H8O3S2
Molecular Weight180.25 g/mol
Exact Mass179.99
IUPAC Name3-(2-hydroxyethoxy)-3-oxopropanedithioic acid
SMILESO=C(CC(=S)S)OCCO
InChIInChI=1S/C5H8O3S2/c6-1-2-8-4(7)3-5(9)10/h6H,1-3H2,(H,9,10)
InChIKeyRBAKZXYBETXTOW-UHFFFAOYSA-N
XLogP0.17
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 3-sulfanylhex-3-enoate
CID 173060607
bis(2-hydroxyethyl) heptanedioate
CID 58519890
bis(2-hydroxyethyl) decanedioate
CID 14094566
2-hydroxyethyl 3-aminopropanoate
CID 22321350
2-hydroxyethyl 4-[4-hydroxy-3,5-bis[4-(2-hydroxyethoxy)-4-oxo-2-sulfanylidenebutyl]phenyl]-3-sulfanylidenebutanoate
CID 88682209
2-hydroxyethyl propanoate;pentan-1-ol
CID 174862419
2-hydroxyethyl propanoate;propanoic acid
CID 175568032
1-O-(2-hydroxyethyl) 4-O-iodo butanedioate
CID 126722615
4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
CID 159609621
1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate
CID 87069047
bis[2-(2-hydroxyethylamino)ethyl] propanedioate
CID 100927800
ethoxyethane;2-hydroxyethyl propanoate
CID 87293402

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethoxy)-3-oxopropanedithioic acid?
The IUPAC name of 3-(2-hydroxyethoxy)-3-oxopropanedithioic acid (CID 174999817) is 3-(2-hydroxyethoxy)-3-oxopropanedithioic acid.
What is the SMILES notation for 3-(2-hydroxyethoxy)-3-oxopropanedithioic acid?
The canonical SMILES for 3-(2-hydroxyethoxy)-3-oxopropanedithioic acid is O=C(CC(=S)S)OCCO.
What is the InChIKey of 3-(2-hydroxyethoxy)-3-oxopropanedithioic acid?
The InChIKey is RBAKZXYBETXTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S2/c6-1-2-8-4(7)3-5(9)10/h6H,1-3H2,(H,9,10).
What are the key properties of 3-(2-hydroxyethoxy)-3-oxopropanedithioic acid?
3-(2-hydroxyethoxy)-3-oxopropanedithioic acid has a molecular weight of 180.25 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethoxy)-3-oxopropanedithioic acid is sourced from PubChem (CID 174999817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).