3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide

C13H17ClO3S — CID 54914785

IUPAC3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
SMILESCc1cc(CCl)cc(C)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClO3S/c1-9-5-11(7-14)6-10(2)13(9)17-12-3-4-18(15,16)8-12/h5-6,12H,3-4,7-8H2,1-2H3
InChIKeyZRYAKXKFSQLAAV-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.61
Rot. Bonds3

About 3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide

3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide (PubChem CID 54914785) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
PubChem CID54914785
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC Name3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
SMILESCc1cc(CCl)cc(C)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClO3S/c1-9-5-11(7-14)6-10(2)13(9)17-12-3-4-18(15,16)8-12/h5-6,12H,3-4,7-8H2,1-2H3
InChIKeyZRYAKXKFSQLAAV-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide (CID 54914785) is 3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide is Cc1cc(CCl)cc(C)c1OC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide?
The InChIKey is ZRYAKXKFSQLAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-9-5-11(7-14)6-10(2)13(9)17-12-3-4-18(15,16)8-12/h5-6,12H,3-4,7-8H2,1-2H3.
What are the key properties of 3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide?
3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide has a molecular weight of 288.80 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide is sourced from PubChem (CID 54914785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).