3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide

C14H20Br2O2S2 — CID 79453695

IUPAC3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESCCc1ccc(CC(CBr)(CBr)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C14H20Br2O2S2/c1-2-12-3-4-13(19-12)7-14(9-15,10-16)11-5-6-20(17,18)8-11/h3-4,11H,2,5-10H2,1H3
InChIKeyWXEGNXWIIYWFFY-UHFFFAOYSA-N
MW444.25 g/mol
LogP4.06
Rot. Bonds6

About 3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 79453695) has the molecular formula C14H20Br2O2S2 and a molecular weight of 444.25 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID79453695
Molecular FormulaC14H20Br2O2S2
Molecular Weight444.25 g/mol
Exact Mass441.93
IUPAC Name3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESCCc1ccc(CC(CBr)(CBr)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C14H20Br2O2S2/c1-2-12-3-4-13(19-12)7-14(9-15,10-16)11-5-6-20(17,18)8-11/h3-4,11H,2,5-10H2,1H3
InChIKeyWXEGNXWIIYWFFY-UHFFFAOYSA-N
XLogP4.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.25
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79453275
2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 79449722
3-[1-bromo-2-(bromomethyl)-3-(2,6-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79445325
3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79452676
3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453869
3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453868
3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453189
3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79453443
3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
CID 79445320
3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide
CID 64903950
3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide
CID 79447281
1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111141349

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide (CID 79453695) is 3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide is CCc1ccc(CC(CBr)(CBr)C2CCS(=O)(=O)C2)s1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is WXEGNXWIIYWFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2O2S2/c1-2-12-3-4-13(19-12)7-14(9-15,10-16)11-5-6-20(17,18)8-11/h3-4,11H,2,5-10H2,1H3.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 444.25 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79453695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).