3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine

C9H14BrNS2 — CID 66229801

IUPAC3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1ccc(Br)s1
InChIInChI=1S/C9H14BrNS2/c1-7(4-5-11)12-6-8-2-3-9(10)13-8/h2-3,7H,4-6,11H2,1H3
InChIKeyQJAOWZWHAMGWGG-UHFFFAOYSA-N
MW280.26 g/mol
LogP3.48
Rot. Bonds5

About 3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine

3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine (PubChem CID 66229801) has the molecular formula C9H14BrNS2 and a molecular weight of 280.26 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine
PubChem CID66229801
Molecular FormulaC9H14BrNS2
Molecular Weight280.26 g/mol
Exact Mass278.98
IUPAC Name3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1ccc(Br)s1
InChIInChI=1S/C9H14BrNS2/c1-7(4-5-11)12-6-8-2-3-9(10)13-8/h2-3,7H,4-6,11H2,1H3
InChIKeyQJAOWZWHAMGWGG-UHFFFAOYSA-N
XLogP3.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine (CID 66229801) is 3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine is CC(CCN)SCc1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine?
The InChIKey is QJAOWZWHAMGWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNS2/c1-7(4-5-11)12-6-8-2-3-9(10)13-8/h2-3,7H,4-6,11H2,1H3.
What are the key properties of 3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine?
3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine has a molecular weight of 280.26 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine is sourced from PubChem (CID 66229801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).