2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline

C13H11BrClNS — CID 43304978

IUPAC2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline
SMILESNc1cccc(Cl)c1SCc1cccc(Br)c1
InChIInChI=1S/C13H11BrClNS/c14-10-4-1-3-9(7-10)8-17-13-11(15)5-2-6-12(13)16/h1-7H,8,16H2
InChIKeyPHOARKOOXAEYTJ-UHFFFAOYSA-N
MW328.66 g/mol
LogP4.98
Rot. Bonds3

About 2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline

2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline (PubChem CID 43304978) has the molecular formula C13H11BrClNS and a molecular weight of 328.66 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline
PubChem CID43304978
Molecular FormulaC13H11BrClNS
Molecular Weight328.66 g/mol
Exact Mass326.95
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline
SMILESNc1cccc(Cl)c1SCc1cccc(Br)c1
InChIInChI=1S/C13H11BrClNS/c14-10-4-1-3-9(7-10)8-17-13-11(15)5-2-6-12(13)16/h1-7H,8,16H2
InChIKeyPHOARKOOXAEYTJ-UHFFFAOYSA-N
XLogP4.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.66
LogP ≤ 54.98
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

3-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzamide
CID 43304597
2-[(3-bromophenyl)methylsulfanyl]-4-chloroaniline
CID 79527806
1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene
CID 60625566
4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61318430
3-chloro-2-(pyrimidin-2-ylmethylsulfanyl)aniline
CID 62699384
3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline
CID 43304718
1-bromo-3-[(2-chlorophenyl)methylsulfanylmethyl]benzene
CID 103599900
2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline
CID 60872440
3-chloro-2-(3-phenylpropylsulfanyl)aniline
CID 43304466
3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline
CID 43304905
3-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]aniline
CID 79763873
2-(2-amino-6-chlorophenyl)sulfanylacetic acid
CID 61318232

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline (CID 43304978) is 2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline is Nc1cccc(Cl)c1SCc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline?
The InChIKey is PHOARKOOXAEYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNS/c14-10-4-1-3-9(7-10)8-17-13-11(15)5-2-6-12(13)16/h1-7H,8,16H2.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline?
2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline has a molecular weight of 328.66 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-3-chloroaniline is sourced from PubChem (CID 43304978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).