4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline

C15H16ClNO2S — CID 79527794

IUPAC4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(OC)c(CSc2cc(Cl)ccc2N)c1
InChIInChI=1S/C15H16ClNO2S/c1-18-12-4-6-14(19-2)10(7-12)9-20-15-8-11(16)3-5-13(15)17/h3-8H,9,17H2,1-2H3
InChIKeySERVVLSQANBJKA-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.23
Rot. Bonds5

About 4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline

4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline (PubChem CID 79527794) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
PubChem CID79527794
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(OC)c(CSc2cc(Cl)ccc2N)c1
InChIInChI=1S/C15H16ClNO2S/c1-18-12-4-6-14(19-2)10(7-12)9-20-15-8-11(16)3-5-13(15)17/h3-8H,9,17H2,1-2H3
InChIKeySERVVLSQANBJKA-UHFFFAOYSA-N
XLogP4.23
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79527710
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79148966
5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43305831
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
2-[(2,5-dimethoxyphenyl)methylsulfanyl]phenol
CID 62000126
4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline
CID 79527895
4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline
CID 79518905
3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline
CID 43304660
4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79525147
2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline
CID 79518676
4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline
CID 79528049
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79518823

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline (CID 79527794) is 4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline is COc1ccc(OC)c(CSc2cc(Cl)ccc2N)c1.
What is the InChIKey of 4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline?
The InChIKey is SERVVLSQANBJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-18-12-4-6-14(19-2)10(7-12)9-20-15-8-11(16)3-5-13(15)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline?
4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline has a molecular weight of 309.82 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79527794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).