(2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol

C8H12BrNO2S — CID 61149712

IUPAC(2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol
SMILESOC[C@@H](O)CNCc1ccc(Br)s1
InChIInChI=1S/C8H12BrNO2S/c9-8-2-1-7(13-8)4-10-3-6(12)5-11/h1-2,6,10-12H,3-5H2/t6-/m0/s1
InChIKeyUXCCRZXKYWNXDR-LURJTMIESA-N
MW266.16 g/mol
LogP0.95
Rot. Bonds5

About (2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol

(2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol (PubChem CID 61149712) has the molecular formula C8H12BrNO2S and a molecular weight of 266.16 g/mol. Its IUPAC name is (2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol
PubChem CID61149712
Molecular FormulaC8H12BrNO2S
Molecular Weight266.16 g/mol
Exact Mass264.98
IUPAC Name(2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol
SMILESOC[C@@H](O)CNCc1ccc(Br)s1
InChIInChI=1S/C8H12BrNO2S/c9-8-2-1-7(13-8)4-10-3-6(12)5-11/h1-2,6,10-12H,3-5H2/t6-/m0/s1
InChIKeyUXCCRZXKYWNXDR-LURJTMIESA-N
XLogP0.95
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.16
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol
CID 115121348
(2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol
CID 62056240
methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
CID 115123338
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol
CID 60744071
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol
CID 60744441
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60743812
1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol
CID 60744187
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol
CID 60743700
N-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 63983195
2-[(5-bromothiophen-2-yl)methylamino]-1-(2-fluorophenyl)ethanol
CID 60743964
(2S)-2-[(5-bromothiophen-2-yl)methylamino]propan-1-ol
CID 93082561

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol (CID 61149712) is (2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol is OC[C@@H](O)CNCc1ccc(Br)s1.
What is the InChIKey of (2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol?
The InChIKey is UXCCRZXKYWNXDR-LURJTMIESA-N. The full InChI is InChI=1S/C8H12BrNO2S/c9-8-2-1-7(13-8)4-10-3-6(12)5-11/h1-2,6,10-12H,3-5H2/t6-/m0/s1.
What are the key properties of (2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol?
(2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol has a molecular weight of 266.16 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol is sourced from PubChem (CID 61149712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).