3-[(2,5-dichlorophenyl)methylsulfanyl]aniline

C13H11Cl2NS — CID 79134418

IUPAC3-[(2,5-dichlorophenyl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C13H11Cl2NS/c14-10-4-5-13(15)9(6-10)8-17-12-3-1-2-11(16)7-12/h1-7H,8,16H2
InChIKeyGLKUAZKDAUCWJO-UHFFFAOYSA-N
MW284.21 g/mol
LogP4.87
Rot. Bonds3

About 3-[(2,5-dichlorophenyl)methylsulfanyl]aniline

3-[(2,5-dichlorophenyl)methylsulfanyl]aniline (PubChem CID 79134418) has the molecular formula C13H11Cl2NS and a molecular weight of 284.21 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)methylsulfanyl]aniline
PubChem CID79134418
Molecular FormulaC13H11Cl2NS
Molecular Weight284.21 g/mol
Exact Mass283.00
IUPAC Name3-[(2,5-dichlorophenyl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C13H11Cl2NS/c14-10-4-5-13(15)9(6-10)8-17-12-3-1-2-11(16)7-12/h1-7H,8,16H2
InChIKeyGLKUAZKDAUCWJO-UHFFFAOYSA-N
XLogP4.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 54.87
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-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79133653
2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline
CID 79147096
3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79134404
4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline
CID 81117774
3-(4-chlorophenyl)sulfanylaniline
CID 60875382
3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 65317778
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline
CID 79133877
5-[(2,5-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65317727
[4-[(3-chlorophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine
CID 62645603
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline
CID 114849718
2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79133944
4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene
CID 63458635

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)methylsulfanyl]aniline?
The IUPAC name of 3-[(2,5-dichlorophenyl)methylsulfanyl]aniline (CID 79134418) is 3-[(2,5-dichlorophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(2,5-dichlorophenyl)methylsulfanyl]aniline is Nc1cccc(SCc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 3-[(2,5-dichlorophenyl)methylsulfanyl]aniline?
The InChIKey is GLKUAZKDAUCWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NS/c14-10-4-5-13(15)9(6-10)8-17-12-3-1-2-11(16)7-12/h1-7H,8,16H2.
What are the key properties of 3-[(2,5-dichlorophenyl)methylsulfanyl]aniline?
3-[(2,5-dichlorophenyl)methylsulfanyl]aniline has a molecular weight of 284.21 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79134418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).