3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide

C14H18Cl2O3S — CID 66035987

IUPAC3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESCOc1ccc(Cl)cc1CC(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18Cl2O3S/c1-19-14-3-2-13(16)7-11(14)6-12(8-15)10-4-5-20(17,18)9-10/h2-3,7,10,12H,4-6,8-9H2,1H3
InChIKeyVUELVUPQHXSRGH-UHFFFAOYSA-N
MW337.27 g/mol
LogP3.18
Rot. Bonds5

About 3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide

3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 66035987) has the molecular formula C14H18Cl2O3S and a molecular weight of 337.27 g/mol. Its IUPAC name is 3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID66035987
Molecular FormulaC14H18Cl2O3S
Molecular Weight337.27 g/mol
Exact Mass336.04
IUPAC Name3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESCOc1ccc(Cl)cc1CC(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18Cl2O3S/c1-19-14-3-2-13(16)7-11(14)6-12(8-15)10-4-5-20(17,18)9-10/h2-3,7,10,12H,4-6,8-9H2,1H3
InChIKeyVUELVUPQHXSRGH-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66036433
3-[1-(2-bromo-5-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66034411
3-[1-bromo-3-(5-chloro-2-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 103051314
3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66033971
3-[1-chloro-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66033743
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 115336792
3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66024303
N-[(5-chloro-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63922112
3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66049506
2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110767252
2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 115336404
1-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenyl)ethanol
CID 64904593

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide (CID 66035987) is 3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide is COc1ccc(Cl)cc1CC(CCl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is VUELVUPQHXSRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O3S/c1-19-14-3-2-13(16)7-11(14)6-12(8-15)10-4-5-20(17,18)9-10/h2-3,7,10,12H,4-6,8-9H2,1H3.
What are the key properties of 3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 337.27 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 66035987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).