2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline

C11H9BrClNS2 — CID 79527886

IUPAC2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1SCc1cc(Br)cs1
InChIInChI=1S/C11H9BrClNS2/c12-7-3-9(15-5-7)6-16-11-4-8(13)1-2-10(11)14/h1-5H,6,14H2
InChIKeyIFSCYAYQUHTDKM-UHFFFAOYSA-N
MW334.69 g/mol
LogP5.04
Rot. Bonds3

About 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline

2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline (PubChem CID 79527886) has the molecular formula C11H9BrClNS2 and a molecular weight of 334.69 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline
PubChem CID79527886
Molecular FormulaC11H9BrClNS2
Molecular Weight334.69 g/mol
Exact Mass332.90
IUPAC Name2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1SCc1cc(Br)cs1
InChIInChI=1S/C11H9BrClNS2/c12-7-3-9(15-5-7)6-16-11-4-8(13)1-2-10(11)14/h1-5H,6,14H2
InChIKeyIFSCYAYQUHTDKM-UHFFFAOYSA-N
XLogP5.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.69
LogP ≤ 55.04
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

2-[(3-bromophenyl)methylsulfanyl]-4-chloroaniline
CID 79527806
4-chloro-2-(furan-2-ylmethylsulfanyl)aniline
CID 79528052
2-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-chloroaniline
CID 79525430
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-4-chloroaniline
CID 114381720
2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline
CID 43251085
2-[(4-bromothiophen-2-yl)methylsulfanylmethyl]-5-chlorofuran
CID 165485688
4-chloro-2-(2-thiophen-3-ylethylsulfanyl)aniline
CID 79528136
4-chloro-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79528047
4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
CID 79527797
4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline
CID 79527782
4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
CID 113471038
methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79528501

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline (CID 79527886) is 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline is Nc1ccc(Cl)cc1SCc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline?
The InChIKey is IFSCYAYQUHTDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNS2/c12-7-3-9(15-5-7)6-16-11-4-8(13)1-2-10(11)14/h1-5H,6,14H2.
What are the key properties of 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline?
2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline has a molecular weight of 334.69 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-chloroaniline is sourced from PubChem (CID 79527886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).