3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide

C14H17Br2ClO2S — CID 79453868

IUPAC3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)Cc2ccccc2Cl)C1
InChIInChI=1S/C14H17Br2ClO2S/c15-9-14(10-16,12-5-6-20(18,19)8-12)7-11-3-1-2-4-13(11)17/h1-4,12H,5-10H2
InChIKeyHYONRZHQEKVQAY-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.09
Rot. Bonds5

About 3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 79453868) has the molecular formula C14H17Br2ClO2S and a molecular weight of 444.62 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID79453868
Molecular FormulaC14H17Br2ClO2S
Molecular Weight444.62 g/mol
Exact Mass441.90
IUPAC Name3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)Cc2ccccc2Cl)C1
InChIInChI=1S/C14H17Br2ClO2S/c15-9-14(10-16,12-5-6-20(18,19)8-12)7-11-3-1-2-4-13(11)17/h1-4,12H,5-10H2
InChIKeyHYONRZHQEKVQAY-UHFFFAOYSA-N
XLogP4.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.09
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-[1-bromo-2-(bromomethyl)-3-(2,6-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79445325
2-[(3-chloro-2-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 102863916
3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79452676
3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
CID 115984641
3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 106870767
3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453189
3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453869
2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 79443734
3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79453695
1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chlorobenzene
CID 83151174
3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
CID 79445320
3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446033

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide (CID 79453868) is 3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)(CBr)Cc2ccccc2Cl)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is HYONRZHQEKVQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2ClO2S/c15-9-14(10-16,12-5-6-20(18,19)8-12)7-11-3-1-2-4-13(11)17/h1-4,12H,5-10H2.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 444.62 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79453868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).