2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline

C11H9BrClNOS — CID 43251085

IUPAC2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline
SMILESNc1cc(Cl)ccc1SCc1ccc(Br)o1
InChIInChI=1S/C11H9BrClNOS/c12-11-4-2-8(15-11)6-16-10-3-1-7(13)5-9(10)14/h1-5H,6,14H2
InChIKeyDEOKHSBNBPLCFU-UHFFFAOYSA-N
MW318.62 g/mol
LogP4.57
Rot. Bonds3

About 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline

2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline (PubChem CID 43251085) has the molecular formula C11H9BrClNOS and a molecular weight of 318.62 g/mol. Its IUPAC name is 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline.

Molecular Properties

Compound Name2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline
PubChem CID43251085
Molecular FormulaC11H9BrClNOS
Molecular Weight318.62 g/mol
Exact Mass316.93
IUPAC Name2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline
SMILESNc1cc(Cl)ccc1SCc1ccc(Br)o1
InChIInChI=1S/C11H9BrClNOS/c12-11-4-2-8(15-11)6-16-10-3-1-7(13)5-9(10)14/h1-5H,6,14H2
InChIKeyDEOKHSBNBPLCFU-UHFFFAOYSA-N
XLogP4.57
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.62
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[(5-bromofuran-2-yl)methylsulfanyl]aniline
CID 43306013
2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline
CID 125464567
2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline
CID 130412250
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline
CID 43251027
2-[(2-bromophenyl)sulfanylmethyl]-5-chloroaniline
CID 62102418
5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline
CID 54977783
5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 43251053
2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline
CID 79527886
4-[(5-bromofuran-2-yl)methylsulfanyl]naphthalen-1-ol
CID 112596130
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline
CID 114381678
5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43250867

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline?
The IUPAC name of 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline (CID 43251085) is 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline.
What is the SMILES notation for 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline?
The canonical SMILES for 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline is Nc1cc(Cl)ccc1SCc1ccc(Br)o1.
What is the InChIKey of 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline?
The InChIKey is DEOKHSBNBPLCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNOS/c12-11-4-2-8(15-11)6-16-10-3-1-7(13)5-9(10)14/h1-5H,6,14H2.
What are the key properties of 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline?
2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline has a molecular weight of 318.62 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline is sourced from PubChem (CID 43251085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).