(3R,4S)-3,4-dichlorothiolane 1,1-dioxide

C4H6Cl2O2S — CID 1209129

IUPAC(3R,4S)-3,4-dichlorothiolane 1,1-dioxide
SMILESO=S1(=O)C[C@@H](Cl)[C@@H](Cl)C1
InChIInChI=1S/C4H6Cl2O2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2/t3-,4+
InChIKeyJCUQWSIALJCIEE-ZXZARUISSA-N
MW189.06 g/mol
LogP0.63
Rot. Bonds

About (3R,4S)-3,4-dichlorothiolane 1,1-dioxide

(3R,4S)-3,4-dichlorothiolane 1,1-dioxide (PubChem CID 1209129) has the molecular formula C4H6Cl2O2S and a molecular weight of 189.06 g/mol. Its IUPAC name is (3R,4S)-3,4-dichlorothiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3,4-dichlorothiolane 1,1-dioxide
PubChem CID1209129
Molecular FormulaC4H6Cl2O2S
Molecular Weight189.06 g/mol
Exact Mass187.95
IUPAC Name(3R,4S)-3,4-dichlorothiolane 1,1-dioxide
SMILESO=S1(=O)C[C@@H](Cl)[C@@H](Cl)C1
InChIInChI=1S/C4H6Cl2O2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2/t3-,4+
InChIKeyJCUQWSIALJCIEE-ZXZARUISSA-N
XLogP0.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.06
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-dichlorothiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3,4-dichlorothiolane 1,1-dioxide (CID 1209129) is (3R,4S)-3,4-dichlorothiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3,4-dichlorothiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3,4-dichlorothiolane 1,1-dioxide is O=S1(=O)C[C@@H](Cl)[C@@H](Cl)C1.
What is the InChIKey of (3R,4S)-3,4-dichlorothiolane 1,1-dioxide?
The InChIKey is JCUQWSIALJCIEE-ZXZARUISSA-N. The full InChI is InChI=1S/C4H6Cl2O2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2/t3-,4+.
What are the key properties of (3R,4S)-3,4-dichlorothiolane 1,1-dioxide?
(3R,4S)-3,4-dichlorothiolane 1,1-dioxide has a molecular weight of 189.06 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-dichlorothiolane 1,1-dioxide is sourced from PubChem (CID 1209129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).