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

C12H14BrClO2S — CID 106818211

IUPAC3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
SMILESCc1ccc(C(Br)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C12H14BrClO2S/c1-8-2-3-9(6-11(8)14)12(13)10-4-5-17(15,16)7-10/h2-3,6,10,12H,4-5,7H2,1H3
InChIKeyXIFVRZYLRIMDAW-UHFFFAOYSA-N
MW337.67 g/mol
LogP3.52
Rot. Bonds2

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

3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide (PubChem CID 106818211) has the molecular formula C12H14BrClO2S and a molecular weight of 337.67 g/mol. Its IUPAC name is 3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
PubChem CID106818211
Molecular FormulaC12H14BrClO2S
Molecular Weight337.67 g/mol
Exact Mass335.96
IUPAC Name3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
SMILESCc1ccc(C(Br)C2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C12H14BrClO2S/c1-8-2-3-9(6-11(8)14)12(13)10-4-5-17(15,16)7-10/h2-3,6,10,12H,4-5,7H2,1H3
InChIKeyXIFVRZYLRIMDAW-UHFFFAOYSA-N
XLogP3.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.67
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64904795
3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide
CID 115528230
3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide
CID 55040190
(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 105410237
5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one
CID 64905202
3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64906024
3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide
CID 79730338
(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904786
3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide
CID 64903969
(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 83230480
3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide
CID 107105095

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide (CID 106818211) is 3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide is Cc1ccc(C(Br)C2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide?
The InChIKey is XIFVRZYLRIMDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2S/c1-8-2-3-9(6-11(8)14)12(13)10-4-5-17(15,16)7-10/h2-3,6,10,12H,4-5,7H2,1H3.
What are the key properties of 3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide?
3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide has a molecular weight of 337.67 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 106818211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).