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

C13H17ClO3S — CID 62131365

IUPAC3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide
SMILESCOc1ccc(C(Cl)C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C13H17ClO3S/c1-9-7-10(3-4-12(9)17-2)13(14)11-5-6-18(15,16)8-11/h3-4,7,11,13H,5-6,8H2,1-2H3
InChIKeyAGALNBLPUUCRIZ-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.72
Rot. Bonds3

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

3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide (PubChem CID 62131365) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is 3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide
PubChem CID62131365
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC Name3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide
SMILESCOc1ccc(C(Cl)C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C13H17ClO3S/c1-9-7-10(3-4-12(9)17-2)13(14)11-5-6-18(15,16)8-11/h3-4,7,11,13H,5-6,8H2,1-2H3
InChIKeyAGALNBLPUUCRIZ-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
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-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
CID 106818210
[chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane
CID 65020691
(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904786
2-[chloro-(4-methoxy-3-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 106893808
3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64906438
N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115337023
2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane
CID 62215181
4-(1-chloroethyl)-1-methoxy-2-methylbenzene
CID 61084240
3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide
CID 115349559
3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
CID 106818211
3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66035987
3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64906024

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide (CID 62131365) is 3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide is COc1ccc(C(Cl)C2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of 3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide?
The InChIKey is AGALNBLPUUCRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-9-7-10(3-4-12(9)17-2)13(14)11-5-6-18(15,16)8-11/h3-4,7,11,13H,5-6,8H2,1-2H3.
What are the key properties of 3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide?
3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide has a molecular weight of 288.80 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 62131365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).