2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

C9H13Br2NO3S — CID 107851057

IUPAC2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCc1cc(Br)c(Br)s1
InChIInChI=1S/C9H13Br2NO3S/c10-7-1-6(16-8(7)11)2-12-9(3-13,4-14)5-15/h1,12-15H,2-5H2
InChIKeyVPRSITSNFGGERI-UHFFFAOYSA-N
MW375.08 g/mol
LogP1.08
Rot. Bonds6

About 2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107851057) has the molecular formula C9H13Br2NO3S and a molecular weight of 375.08 g/mol. Its IUPAC name is 2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107851057
Molecular FormulaC9H13Br2NO3S
Molecular Weight375.08 g/mol
Exact Mass372.90
IUPAC Name2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCc1cc(Br)c(Br)s1
InChIInChI=1S/C9H13Br2NO3S/c10-7-1-6(16-8(7)11)2-12-9(3-13,4-14)5-15/h1,12-15H,2-5H2
InChIKeyVPRSITSNFGGERI-UHFFFAOYSA-N
XLogP1.08
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.08
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol
CID 103527285
2-[(4,5-dibromothiophen-2-yl)methylamino]propane-1,3-diol
CID 102836172
2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106252242
(4,5-dibromothiophen-2-yl)methylhydrazine
CID 80536373
3-[(4,5-dibromothiophen-2-yl)methylamino]butan-1-ol
CID 102837210
1-(4,5-dibromothiophen-2-yl)-N-methoxymethanamine
CID 102837054
[1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cyclopropyl]methanol
CID 102836979
1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cyclopentan-1-ol
CID 102836123
2-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol
CID 914020
1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol
CID 102836156
2-cyclopropyl-N-[(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 102836218
N-[(4,5-dibromothiophen-2-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103460897

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 107851057) is 2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)NCc1cc(Br)c(Br)s1.
What is the InChIKey of 2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is VPRSITSNFGGERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br2NO3S/c10-7-1-6(16-8(7)11)2-12-9(3-13,4-14)5-15/h1,12-15H,2-5H2.
What are the key properties of 2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 375.08 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107851057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).