3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide

C15H19ClO4S — CID 115349559

IUPAC3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide
SMILESCOc1cc2c(cc1C(Cl)C1CCS(=O)(=O)C1)OC(C)C2
InChIInChI=1S/C15H19ClO4S/c1-9-5-11-6-14(19-2)12(7-13(11)20-9)15(16)10-3-4-21(17,18)8-10/h6-7,9-10,15H,3-5,8H2,1-2H3
InChIKeyQUSXKLBPFBJAMA-UHFFFAOYSA-N
MW330.83 g/mol
LogP2.73
Rot. Bonds3

About 3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide

3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide (PubChem CID 115349559) has the molecular formula C15H19ClO4S and a molecular weight of 330.83 g/mol. Its IUPAC name is 3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide
PubChem CID115349559
Molecular FormulaC15H19ClO4S
Molecular Weight330.83 g/mol
Exact Mass330.07
IUPAC Name3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide
SMILESCOc1cc2c(cc1C(Cl)C1CCS(=O)(=O)C1)OC(C)C2
InChIInChI=1S/C15H19ClO4S/c1-9-5-11-6-14(19-2)12(7-13(11)20-9)15(16)10-3-4-21(17,18)8-10/h6-7,9-10,15H,3-5,8H2,1-2H3
InChIKeyQUSXKLBPFBJAMA-UHFFFAOYSA-N
XLogP2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.83
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-cyclopropyl-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetamide
CID 115349620
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-4-methylpentan-1-ol
CID 115349956
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 113291917
(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-(oxolan-3-yl)methanol
CID 115349975
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hexan-1-ol
CID 115349970
3-[chloro-(4-methoxy-3-methylphenyl)methyl]thiolane 1,1-dioxide
CID 62131365
2,2-difluoro-1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylethanamine
CID 113291942
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(propylamino)acetate
CID 115349864
1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile
CID 115350166
3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115350104
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)hex-4-yn-1-ol
CID 104809675

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide (CID 115349559) is 3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide is COc1cc2c(cc1C(Cl)C1CCS(=O)(=O)C1)OC(C)C2.
What is the InChIKey of 3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is QUSXKLBPFBJAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4S/c1-9-5-11-6-14(19-2)12(7-13(11)20-9)15(16)10-3-4-21(17,18)8-10/h6-7,9-10,15H,3-5,8H2,1-2H3.
What are the key properties of 3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide?
3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 330.83 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 115349559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).