3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide

C13H17BrO2S — CID 79422119

IUPAC3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide
SMILESCc1cccc(C(CBr)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H17BrO2S/c1-10-3-2-4-11(7-10)13(8-14)12-5-6-17(15,16)9-12/h2-4,7,12-13H,5-6,8-9H2,1H3
InChIKeyKHBQYFOLIBIFCC-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.91
Rot. Bonds3

About 3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide

3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide (PubChem CID 79422119) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide
PubChem CID79422119
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide
SMILESCc1cccc(C(CBr)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H17BrO2S/c1-10-3-2-4-11(7-10)13(8-14)12-5-6-17(15,16)9-12/h2-4,7,12-13H,5-6,8-9H2,1H3
InChIKeyKHBQYFOLIBIFCC-UHFFFAOYSA-N
XLogP2.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.91
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

N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine
CID 79430224
2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine
CID 79431152
2-cyclopropyl-2-(3-methylphenyl)ethanol
CID 104819581
3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide
CID 115528230
N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine
CID 79430969
2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 106867239
3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453869
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(3-methylphenyl)propyl]urea
CID 75422159
1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone
CID 115049569
3-cyclopentyl-3-(3-methylphenyl)propanoyl chloride
CID 19938397
4-[3-bromo-2-(3-methylphenyl)propyl]oxane
CID 79423563
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide (CID 79422119) is 3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide is Cc1cccc(C(CBr)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide?
The InChIKey is KHBQYFOLIBIFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-10-3-2-4-11(7-10)13(8-14)12-5-6-17(15,16)9-12/h2-4,7,12-13H,5-6,8-9H2,1H3.
What are the key properties of 3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide?
3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide has a molecular weight of 317.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide is sourced from PubChem (CID 79422119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).