2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline

C13H11Br2NS — CID 114048830

IUPAC2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline
SMILESNc1cccc(CSc2cccc(Br)c2)c1Br
InChIInChI=1S/C13H11Br2NS/c14-10-4-2-5-11(7-10)17-8-9-3-1-6-12(16)13(9)15/h1-7H,8,16H2
InChIKeyTVHJGKNRPYPCEB-UHFFFAOYSA-N
MW373.11 g/mol
LogP5.09
Rot. Bonds3

About 2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline

2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline (PubChem CID 114048830) has the molecular formula C13H11Br2NS and a molecular weight of 373.11 g/mol. Its IUPAC name is 2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline
PubChem CID114048830
Molecular FormulaC13H11Br2NS
Molecular Weight373.11 g/mol
Exact Mass370.90
IUPAC Name2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline
SMILESNc1cccc(CSc2cccc(Br)c2)c1Br
InChIInChI=1S/C13H11Br2NS/c14-10-4-2-5-11(7-10)17-8-9-3-1-6-12(16)13(9)15/h1-7H,8,16H2
InChIKeyTVHJGKNRPYPCEB-UHFFFAOYSA-N
XLogP5.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.11
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromophenyl)sulfanylmethyl]aniline
CID 62805320
3-[(3-bromophenyl)sulfanylmethyl]quinolin-2-amine
CID 62804814
2-fluoro-3-(phenylsulfanylmethyl)aniline
CID 107349748
5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine
CID 66316000
2-(3-bromophenyl)sulfanylacetaldehyde
CID 54207493
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline
CID 79133877
[2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine
CID 55119672
3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine
CID 115609057
1-bromo-3-hydroxysulfanylbenzene
CID 142318531
2-[(3-amino-2-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 114048821
N-(2-aminophenyl)-2-(3-bromophenyl)sulfanylacetamide
CID 55119815
[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-trimethylsilane
CID 103438773

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline?
The IUPAC name of 2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline (CID 114048830) is 2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline.
What is the SMILES notation for 2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline?
The canonical SMILES for 2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline is Nc1cccc(CSc2cccc(Br)c2)c1Br.
What is the InChIKey of 2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline?
The InChIKey is TVHJGKNRPYPCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NS/c14-10-4-2-5-11(7-10)17-8-9-3-1-6-12(16)13(9)15/h1-7H,8,16H2.
What are the key properties of 2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline?
2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline has a molecular weight of 373.11 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline is sourced from PubChem (CID 114048830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).