3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide

C12H14Cl2O2S — CID 106818210

IUPAC3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
SMILESCc1ccc(C(Cl)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C12H14Cl2O2S/c1-8-2-3-9(6-11(8)13)12(14)10-4-5-17(15,16)7-10/h2-3,6,10,12H,4-5,7H2,1H3
InChIKeyVEHXHMTXMVNADQ-UHFFFAOYSA-N
MW293.22 g/mol
LogP3.36
Rot. Bonds2

About 3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide

3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide (PubChem CID 106818210) has the molecular formula C12H14Cl2O2S and a molecular weight of 293.22 g/mol. Its IUPAC name is 3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
PubChem CID106818210
Molecular FormulaC12H14Cl2O2S
Molecular Weight293.22 g/mol
Exact Mass292.01
IUPAC Name3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
SMILESCc1ccc(C(Cl)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C12H14Cl2O2S/c1-8-2-3-9(6-11(8)13)12(14)10-4-5-17(15,16)7-10/h2-3,6,10,12H,4-5,7H2,1H3
InChIKeyVEHXHMTXMVNADQ-UHFFFAOYSA-N
XLogP3.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 53.36
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-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide (CID 106818210) is 3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide is Cc1ccc(C(Cl)C2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide?
The InChIKey is VEHXHMTXMVNADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2S/c1-8-2-3-9(6-11(8)13)12(14)10-4-5-17(15,16)7-10/h2-3,6,10,12H,4-5,7H2,1H3.
What are the key properties of 3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide?
3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide has a molecular weight of 293.22 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 106818210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).