3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide

C15H21BrO4S — CID 64904795

IUPAC3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide
SMILESCCOc1ccc(C(Br)C2CCS(=O)(=O)C2)cc1OCC
InChIInChI=1S/C15H21BrO4S/c1-3-19-13-6-5-11(9-14(13)20-4-2)15(16)12-7-8-21(17,18)10-12/h5-6,9,12,15H,3-4,7-8,10H2,1-2H3
InChIKeyQHZPNIKEOZBCPL-UHFFFAOYSA-N
MW377.30 g/mol
LogP3.35
Rot. Bonds6

About 3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide

3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide (PubChem CID 64904795) has the molecular formula C15H21BrO4S and a molecular weight of 377.30 g/mol. Its IUPAC name is 3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide
PubChem CID64904795
Molecular FormulaC15H21BrO4S
Molecular Weight377.30 g/mol
Exact Mass376.03
IUPAC Name3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide
SMILESCCOc1ccc(C(Br)C2CCS(=O)(=O)C2)cc1OCC
InChIInChI=1S/C15H21BrO4S/c1-3-19-13-6-5-11(9-14(13)20-4-2)15(16)12-7-8-21(17,18)10-12/h5-6,9,12,15H,3-4,7-8,10H2,1-2H3
InChIKeyQHZPNIKEOZBCPL-UHFFFAOYSA-N
XLogP3.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[bromo-(3,4-diethoxyphenyl)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

5-(3,4-Dimethoxyphenyl)-1,3-dithiane 1,1,3,3-tetraoxide
CID 686142
1-[(2-Fluorophenyl)methoxy]-2-methoxy-4-(methylsulfonylmethyl)benzene
CID 68649785
1-(Difluoromethoxy)-2-ethoxy-4-(1-methylsulfonylpropan-2-yl)benzene
CID 142291920
2-Ethoxy-1-methoxy-4-(2-(methylsulfonyl)ethyl)benzene
CID 18758369
2,5,8,11,14-Pentaoxa-19lambda6-thiatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene 19,19-dioxide
CID 101451558
4-Methoxy-9,9-dioxo-2,12-dioxa-9lambda6-thiatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-11-one
CID 178270162
3-[Bromo-[3-(difluoromethoxy)-4-methoxyphenyl]methyl]thiolane 1,1-dioxide
CID 61633258
1-(1-Bromo-2-methylsulfonylethyl)-2-fluoro-4,5-dimethoxybenzene
CID 64019647
1-(1-Bromo-2-methyl-2-methylsulfonylpropyl)-2-fluoro-4,5-dimethoxybenzene
CID 64019648
3-[Bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64905003
3-[Bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64906863
3-[Bromo-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64907084

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide (CID 64904795) is 3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide is CCOc1ccc(C(Br)C2CCS(=O)(=O)C2)cc1OCC.
What is the InChIKey of 3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide?
The InChIKey is QHZPNIKEOZBCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO4S/c1-3-19-13-6-5-11(9-14(13)20-4-2)15(16)12-7-8-21(17,18)10-12/h5-6,9,12,15H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide?
3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide has a molecular weight of 377.30 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 64904795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).