4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline

C16H18ClNO2S — CID 79127474

IUPAC4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline
SMILESCOc1cc(C)c(CSc2cc(N)ccc2Cl)cc1OC
InChIInChI=1S/C16H18ClNO2S/c1-10-6-14(19-2)15(20-3)7-11(10)9-21-16-8-12(18)4-5-13(16)17/h4-8H,9,18H2,1-3H3
InChIKeyCAAFIPYOCSPDDY-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.54
Rot. Bonds5

About 4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline

4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline (PubChem CID 79127474) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is 4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline
PubChem CID79127474
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline
SMILESCOc1cc(C)c(CSc2cc(N)ccc2Cl)cc1OC
InChIInChI=1S/C16H18ClNO2S/c1-10-6-14(19-2)15(20-3)7-11(10)9-21-16-8-12(18)4-5-13(16)17/h4-8H,9,18H2,1-3H3
InChIKeyCAAFIPYOCSPDDY-UHFFFAOYSA-N
XLogP4.54
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.54
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

3-chloro-4-[(2-methoxy-5-methylphenyl)methylsulfanyl]aniline
CID 43305207
4-chloro-3-[(4-methylphenyl)methylsulfanyl]aniline
CID 79134358
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline
CID 79140891
2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 78909887
2-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzohydrazide
CID 79142609
4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 112652436
4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
CID 79128599
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 79141845
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline
CID 79133644
4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79133815
3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79830804
3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 43305426

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline (CID 79127474) is 4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline is COc1cc(C)c(CSc2cc(N)ccc2Cl)cc1OC.
What is the InChIKey of 4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline?
The InChIKey is CAAFIPYOCSPDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-10-6-14(19-2)15(20-3)7-11(10)9-21-16-8-12(18)4-5-13(16)17/h4-8H,9,18H2,1-3H3.
What are the key properties of 4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline?
4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline has a molecular weight of 323.85 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79127474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).