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

C9H14BrNS2 — CID 66231437

IUPAC3-[(5-bromothiophen-3-yl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1csc(Br)c1
InChIInChI=1S/C9H14BrNS2/c1-7(2-3-11)12-5-8-4-9(10)13-6-8/h4,6-7H,2-3,5,11H2,1H3
InChIKeyUFGJFJBUZPCAOO-UHFFFAOYSA-N
MW280.26 g/mol
LogP3.48
Rot. Bonds5

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

3-[(5-bromothiophen-3-yl)methylsulfanyl]butan-1-amine (PubChem CID 66231437) has the molecular formula C9H14BrNS2 and a molecular weight of 280.26 g/mol. Its IUPAC name is 3-[(5-bromothiophen-3-yl)methylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[(5-bromothiophen-3-yl)methylsulfanyl]butan-1-amine
PubChem CID66231437
Molecular FormulaC9H14BrNS2
Molecular Weight280.26 g/mol
Exact Mass278.98
IUPAC Name3-[(5-bromothiophen-3-yl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1csc(Br)c1
InChIInChI=1S/C9H14BrNS2/c1-7(2-3-11)12-5-8-4-9(10)13-6-8/h4,6-7H,2-3,5,11H2,1H3
InChIKeyUFGJFJBUZPCAOO-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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Related Compounds

2-bromo-4-(methylsulfanylmethyl)thiophene
CID 130987828
3-[(5-bromothiophen-2-yl)methylsulfanyl]butan-1-amine
CID 66229801
(5-bromothiophen-3-yl)methanamine
CID 23533436
(2S)-1-(5-bromothiophen-3-yl)propan-2-amine
CID 96875895
3-(1,3-thiazol-5-ylmethylsulfanyl)butan-1-amine
CID 112640847
3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline
CID 82841831
N-[(5-bromothiophen-3-yl)methyl]propan-2-amine
CID 43431930
5-(4-aminobutan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
CID 107881819
(2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid
CID 107773669
2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 60793189
3-[(4-chloro-2-pyridinyl)methylsulfanyl]butan-1-amine
CID 79255088
N-[(5-bromothiophen-3-yl)methyl]-4-methylsulfanylbutan-2-amine
CID 115639975

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-3-yl)methylsulfanyl]butan-1-amine?
The IUPAC name of 3-[(5-bromothiophen-3-yl)methylsulfanyl]butan-1-amine (CID 66231437) is 3-[(5-bromothiophen-3-yl)methylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[(5-bromothiophen-3-yl)methylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[(5-bromothiophen-3-yl)methylsulfanyl]butan-1-amine is CC(CCN)SCc1csc(Br)c1.
What is the InChIKey of 3-[(5-bromothiophen-3-yl)methylsulfanyl]butan-1-amine?
The InChIKey is UFGJFJBUZPCAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNS2/c1-7(2-3-11)12-5-8-4-9(10)13-6-8/h4,6-7H,2-3,5,11H2,1H3.
What are the key properties of 3-[(5-bromothiophen-3-yl)methylsulfanyl]butan-1-amine?
3-[(5-bromothiophen-3-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-3-yl)methylsulfanyl]butan-1-amine is sourced from PubChem (CID 66231437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).