(3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid

C4H8O5S3 — CID 51414841

IUPAC(3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid
SMILESO=S1(=O)C[C@H](S)[C@@H](S(=O)(=O)O)C1
InChIInChI=1S/C4H8O5S3/c5-11(6)1-3(10)4(2-11)12(7,8)9/h3-4,10H,1-2H2,(H,7,8,9)/t3-,4-/m0/s1
InChIKeyDGAQMKSQHRKAIL-IMJSIDKUSA-N
MW232.30 g/mol
LogP-1.03
Rot. Bonds1

About (3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid

(3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid (PubChem CID 51414841) has the molecular formula C4H8O5S3 and a molecular weight of 232.30 g/mol. Its IUPAC name is (3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid.

Molecular Properties

Compound Name(3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid
PubChem CID51414841
Molecular FormulaC4H8O5S3
Molecular Weight232.30 g/mol
Exact Mass231.95
IUPAC Name(3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid
SMILESO=S1(=O)C[C@H](S)[C@@H](S(=O)(=O)O)C1
InChIInChI=1S/C4H8O5S3/c5-11(6)1-3(10)4(2-11)12(7,8)9/h3-4,10H,1-2H2,(H,7,8,9)/t3-,4-/m0/s1
InChIKeyDGAQMKSQHRKAIL-IMJSIDKUSA-N
XLogP-1.03
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid
CID 134811451
4-chloro-1,1-dioxothiolane-3-sulfonic acid
CID 75459709
(3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid
CID 97314694
(3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid
CID 40547544
(3S,4R)-4-hydroxy-1,1-dioxothiolane-3-sulfonate
CID 7102151
(3R,4R)-4-methylsulfonyl-1,1-dioxothiolan-3-ol
CID 2317794
4-hydroxy-1,1-dioxothiolane-3-sulfonyl chloride
CID 4914839
(1,1-dioxothietan-3-yl)methanesulfonic acid
CID 156503243
(3S,4S)-4-chloro-1,1-dioxothiolane-3-sulfonyl chloride
CID 98043148
N-[(3S,4S)-1,1-dioxo-4-sulfanylthiolan-3-yl]formamide
CID 99976981
2-methylcyclopropane-1-sulfonic acid
CID 174740813
(3S,4S)-1,1-dioxothiolane-3,4-diol
CID 7059048

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid?
The IUPAC name of (3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid (CID 51414841) is (3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid.
What is the SMILES notation for (3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid?
The canonical SMILES for (3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid is O=S1(=O)C[C@H](S)[C@@H](S(=O)(=O)O)C1.
What is the InChIKey of (3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid?
The InChIKey is DGAQMKSQHRKAIL-IMJSIDKUSA-N. The full InChI is InChI=1S/C4H8O5S3/c5-11(6)1-3(10)4(2-11)12(7,8)9/h3-4,10H,1-2H2,(H,7,8,9)/t3-,4-/m0/s1.
What are the key properties of (3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid?
(3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid has a molecular weight of 232.30 g/mol, XLogP of -1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid is sourced from PubChem (CID 51414841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).