2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol

C12H17BrO4S2 — CID 79449722

IUPAC2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
SMILESO=S1(=O)CCC(C(CO)(CO)Cc2ccc(Br)s2)C1
InChIInChI=1S/C12H17BrO4S2/c13-11-2-1-10(18-11)5-12(7-14,8-15)9-3-4-19(16,17)6-9/h1-2,9,14-15H,3-8H2
InChIKeyNWJICZAWJWZQED-UHFFFAOYSA-N
MW369.30 g/mol
LogP1.46
Rot. Bonds5

About 2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol

2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol (PubChem CID 79449722) has the molecular formula C12H17BrO4S2 and a molecular weight of 369.30 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
PubChem CID79449722
Molecular FormulaC12H17BrO4S2
Molecular Weight369.30 g/mol
Exact Mass367.98
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
SMILESO=S1(=O)CCC(C(CO)(CO)Cc2ccc(Br)s2)C1
InChIInChI=1S/C12H17BrO4S2/c13-11-2-1-10(18-11)5-12(7-14,8-15)9-3-4-19(16,17)6-9/h1-2,9,14-15H,3-8H2
InChIKeyNWJICZAWJWZQED-UHFFFAOYSA-N
XLogP1.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol with MolForge

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Related Compounds

3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79453695
2-(5-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 115336371
N-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 60741009
N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157738
3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide
CID 79447281
2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol
CID 79450522
3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
CID 62504988
3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79452676
2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol
CID 79450081
3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
CID 79445320
2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol
CID 103185078
3-[1-chloro-2-(chloromethyl)-3-(furan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79448119

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol (CID 79449722) is 2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol is O=S1(=O)CCC(C(CO)(CO)Cc2ccc(Br)s2)C1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol?
The InChIKey is NWJICZAWJWZQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO4S2/c13-11-2-1-10(18-11)5-12(7-14,8-15)9-3-4-19(16,17)6-9/h1-2,9,14-15H,3-8H2.
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol?
2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol has a molecular weight of 369.30 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol is sourced from PubChem (CID 79449722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).