5-bromo-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline

C14H13BrFNS2 — CID 43305854

IUPAC5-bromo-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline
SMILESNc1cc(Br)ccc1SCCSc1ccccc1F
InChIInChI=1S/C14H13BrFNS2/c15-10-5-6-14(12(17)9-10)19-8-7-18-13-4-2-1-3-11(13)16/h1-6,9H,7-8,17H2
InChIKeyHXDSWKPCMDSADO-UHFFFAOYSA-N
MW358.30 g/mol
LogP5.05
Rot. Bonds5

About 5-bromo-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline

5-bromo-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline (PubChem CID 43305854) has the molecular formula C14H13BrFNS2 and a molecular weight of 358.30 g/mol. Its IUPAC name is 5-bromo-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline
PubChem CID43305854
Molecular FormulaC14H13BrFNS2
Molecular Weight358.30 g/mol
Exact Mass356.97
IUPAC Name5-bromo-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline
SMILESNc1cc(Br)ccc1SCCSc1ccccc1F
InChIInChI=1S/C14H13BrFNS2/c15-10-5-6-14(12(17)9-10)19-8-7-18-13-4-2-1-3-11(13)16/h1-6,9H,7-8,17H2
InChIKeyHXDSWKPCMDSADO-UHFFFAOYSA-N
XLogP5.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.30
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-Bromophenyl)sulfanyl]aniline
CID 12494174
5-Bromo-2-(methylsulfanyl)aniline
CID 43306129
2'-Amino-4-bromo-2-nitrodiphenylsulfide
CID 284118
4-[(4-Bromophenyl)sulfanyl]aniline hydrochloride
CID 16241923
2-(2-Bromophenyl)sulfanyl-5-fluoroaniline
CID 43345232
4-Bromo-2-((2-fluorophenyl)thio)aniline
CID 65342163
4-(3-Bromophenyl)sulfanyl-2-fluoroaniline
CID 172298042
4-[(4-Bromophenyl)sulfanyl]aniline
CID 1486238
2-[(2-Bromo-5-fluorophenyl)methylsulfanyl]aniline
CID 10946882
2-[(2-Bromo-4-fluorophenyl)methylsulfanyl]aniline
CID 24704576
2-[(5-Bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 24710368
4-bromo-N-[2-(difluoromethylsulfanyl)phenyl]benzenesulfonamide
CID 26968476

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline?
The IUPAC name of 5-bromo-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline (CID 43305854) is 5-bromo-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline.
What is the SMILES notation for 5-bromo-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline?
The canonical SMILES for 5-bromo-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline is Nc1cc(Br)ccc1SCCSc1ccccc1F.
What is the InChIKey of 5-bromo-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline?
The InChIKey is HXDSWKPCMDSADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS2/c15-10-5-6-14(12(17)9-10)19-8-7-18-13-4-2-1-3-11(13)16/h1-6,9H,7-8,17H2.
What are the key properties of 5-bromo-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline?
5-bromo-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline has a molecular weight of 358.30 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline is sourced from PubChem (CID 43305854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).