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

C14H15ClO3S — CID 54914742

IUPAC3-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]thiolane 1,1-dioxide
SMILESCc1ccc(OC2CCS(=O)(=O)C2)c(C#CCCl)c1
InChIInChI=1S/C14H15ClO3S/c1-11-4-5-14(12(9-11)3-2-7-15)18-13-6-8-19(16,17)10-13/h4-5,9,13H,6-8,10H2,1H3
InChIKeyJLPFREMDNXRZOS-UHFFFAOYSA-N
MW298.79 g/mol
LogP2.15
Rot. Bonds2

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

3-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]thiolane 1,1-dioxide (PubChem CID 54914742) has the molecular formula C14H15ClO3S and a molecular weight of 298.79 g/mol. Its IUPAC name is 3-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]thiolane 1,1-dioxide
PubChem CID54914742
Molecular FormulaC14H15ClO3S
Molecular Weight298.79 g/mol
Exact Mass298.04
IUPAC Name3-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]thiolane 1,1-dioxide
SMILESCc1ccc(OC2CCS(=O)(=O)C2)c(C#CCCl)c1
InChIInChI=1S/C14H15ClO3S/c1-11-4-5-14(12(9-11)3-2-7-15)18-13-6-8-19(16,17)10-13/h4-5,9,13H,6-8,10H2,1H3
InChIKeyJLPFREMDNXRZOS-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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Related Compounds

3-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]thiolane 1,1-dioxide
CID 63214327
2-(1,1-dioxothiolan-3-yl)oxy-5-methylaniline
CID 61313611
1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methylphenyl]-N-methylmethanamine
CID 63322568
(1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine
CID 55246862
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanol
CID 55246678
[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane
CID 82922580
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanone
CID 63651713
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]-N-methylethanamine
CID 55246489
2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene
CID 64739060
(3R)-3-(4-methylphenoxy)thiolane 1,1-dioxide
CID 7102407
3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914785
3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline
CID 61058879

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]thiolane 1,1-dioxide?
The IUPAC name of 3-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]thiolane 1,1-dioxide (CID 54914742) is 3-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]thiolane 1,1-dioxide?
The canonical SMILES for 3-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]thiolane 1,1-dioxide is Cc1ccc(OC2CCS(=O)(=O)C2)c(C#CCCl)c1.
What is the InChIKey of 3-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]thiolane 1,1-dioxide?
The InChIKey is JLPFREMDNXRZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3S/c1-11-4-5-14(12(9-11)3-2-7-15)18-13-6-8-19(16,17)10-13/h4-5,9,13H,6-8,10H2,1H3.
What are the key properties of 3-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]thiolane 1,1-dioxide?
3-[2-(3-chloroprop-1-ynyl)-4-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-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]thiolane 1,1-dioxide is sourced from PubChem (CID 54914742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).