(2S)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol

C9H14BrNOS — CID 28724338

IUPAC(2S)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1ccc(Br)s1
InChIInChI=1S/C9H14BrNOS/c1-2-7(6-12)11-5-8-3-4-9(10)13-8/h3-4,7,11-12H,2,5-6H2,1H3/t7-/m0/s1
InChIKeyBMFOQGDJTNVOHQ-ZETCQYMHSA-N
MW264.19 g/mol
LogP2.37
Rot. Bonds5

About (2S)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol

(2S)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol (PubChem CID 28724338) has the molecular formula C9H14BrNOS and a molecular weight of 264.19 g/mol. Its IUPAC name is (2S)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol
PubChem CID28724338
Molecular FormulaC9H14BrNOS
Molecular Weight264.19 g/mol
Exact Mass263.00
IUPAC Name(2S)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1ccc(Br)s1
InChIInChI=1S/C9H14BrNOS/c1-2-7(6-12)11-5-8-3-4-9(10)13-8/h3-4,7,11-12H,2,5-6H2,1H3/t7-/m0/s1
InChIKeyBMFOQGDJTNVOHQ-ZETCQYMHSA-N
XLogP2.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol (CID 28724338) is (2S)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol is CC[C@@H](CO)NCc1ccc(Br)s1.
What is the InChIKey of (2S)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol?
The InChIKey is BMFOQGDJTNVOHQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14BrNOS/c1-2-7(6-12)11-5-8-3-4-9(10)13-8/h3-4,7,11-12H,2,5-6H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol?
(2S)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol has a molecular weight of 264.19 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol is sourced from PubChem (CID 28724338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).