3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide

C14H15ClO3S — CID 63214327

IUPAC3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide
SMILESCc1cc(C#CCCl)ccc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C14H15ClO3S/c1-11-9-12(3-2-7-15)4-5-14(11)18-13-6-8-19(16,17)10-13/h4-5,9,13H,6-8,10H2,1H3
InChIKeyIJUDGFPCBABZDE-UHFFFAOYSA-N
MW298.79 g/mol
LogP2.15
Rot. Bonds2

About 3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide

3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide (PubChem CID 63214327) has the molecular formula C14H15ClO3S and a molecular weight of 298.79 g/mol. Its IUPAC name is 3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide
PubChem CID63214327
Molecular FormulaC14H15ClO3S
Molecular Weight298.79 g/mol
Exact Mass298.04
IUPAC Name3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide
SMILESCc1cc(C#CCCl)ccc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C14H15ClO3S/c1-11-9-12(3-2-7-15)4-5-14(11)18-13-6-8-19(16,17)10-13/h4-5,9,13H,6-8,10H2,1H3
InChIKeyIJUDGFPCBABZDE-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide (CID 63214327) is 3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide is Cc1cc(C#CCCl)ccc1OC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide?
The InChIKey is IJUDGFPCBABZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3S/c1-11-9-12(3-2-7-15)4-5-14(11)18-13-6-8-19(16,17)10-13/h4-5,9,13H,6-8,10H2,1H3.
What are the key properties of 3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide?
3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide has a molecular weight of 298.79 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide is sourced from PubChem (CID 63214327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).