2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid

C5H10O8S3 — CID 4604060

IUPAC2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid
SMILESO=S(=O)(O)CCOC(=S)OCCS(=O)(=O)O
InChIInChI=1S/C5H10O8S3/c6-15(7,8)3-1-12-5(14)13-2-4-16(9,10)11/h1-4H2,(H,6,7,8)(H,9,10,11)
InChIKeyKSTCAQFLMSOHNA-UHFFFAOYSA-N
MW294.33 g/mol
LogP-0.92
Rot. Bonds6

About 2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid

2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid (PubChem CID 4604060) has the molecular formula C5H10O8S3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid
PubChem CID4604060
Molecular FormulaC5H10O8S3
Molecular Weight294.33 g/mol
Exact Mass293.95
IUPAC Name2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid
SMILESO=S(=O)(O)CCOC(=S)OCCS(=O)(=O)O
InChIInChI=1S/C5H10O8S3/c6-15(7,8)3-1-12-5(14)13-2-4-16(9,10)11/h1-4H2,(H,6,7,8)(H,9,10,11)
InChIKeyKSTCAQFLMSOHNA-UHFFFAOYSA-N
XLogP-0.92
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid?
The IUPAC name of 2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid (CID 4604060) is 2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid.
What is the SMILES notation for 2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid?
The canonical SMILES for 2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid is O=S(=O)(O)CCOC(=S)OCCS(=O)(=O)O.
What is the InChIKey of 2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid?
The InChIKey is KSTCAQFLMSOHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O8S3/c6-15(7,8)3-1-12-5(14)13-2-4-16(9,10)11/h1-4H2,(H,6,7,8)(H,9,10,11).
What are the key properties of 2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid?
2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid has a molecular weight of 294.33 g/mol, XLogP of -0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid is sourced from PubChem (CID 4604060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).