3-chloro-4-phenylthiolane 1,1-dioxide

C10H11ClO2S — CID 102567066

IUPAC3-chloro-4-phenylthiolane 1,1-dioxide
SMILESO=S1(=O)CC(Cl)C(c2ccccc2)C1
InChIInChI=1S/C10H11ClO2S/c11-10-7-14(12,13)6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
InChIKeyIWUFLETVBZLURO-UHFFFAOYSA-N
MW230.72 g/mol
LogP1.81
Rot. Bonds1

About 3-chloro-4-phenylthiolane 1,1-dioxide

3-chloro-4-phenylthiolane 1,1-dioxide (PubChem CID 102567066) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is 3-chloro-4-phenylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-chloro-4-phenylthiolane 1,1-dioxide
PubChem CID102567066
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Name3-chloro-4-phenylthiolane 1,1-dioxide
SMILESO=S1(=O)CC(Cl)C(c2ccccc2)C1
InChIInChI=1S/C10H11ClO2S/c11-10-7-14(12,13)6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
InChIKeyIWUFLETVBZLURO-UHFFFAOYSA-N
XLogP1.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 51.81
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 3-chloro-4-phenylthiolane 1,1-dioxide?
The IUPAC name of 3-chloro-4-phenylthiolane 1,1-dioxide (CID 102567066) is 3-chloro-4-phenylthiolane 1,1-dioxide.
What is the SMILES notation for 3-chloro-4-phenylthiolane 1,1-dioxide?
The canonical SMILES for 3-chloro-4-phenylthiolane 1,1-dioxide is O=S1(=O)CC(Cl)C(c2ccccc2)C1.
What is the InChIKey of 3-chloro-4-phenylthiolane 1,1-dioxide?
The InChIKey is IWUFLETVBZLURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c11-10-7-14(12,13)6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2.
What are the key properties of 3-chloro-4-phenylthiolane 1,1-dioxide?
3-chloro-4-phenylthiolane 1,1-dioxide has a molecular weight of 230.72 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-phenylthiolane 1,1-dioxide is sourced from PubChem (CID 102567066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).