4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline

C16H18ClNOS — CID 81201855

IUPAC4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline
SMILESCc1cc(C)c(CS(=O)c2cc(N)ccc2Cl)c(C)c1
InChIInChI=1S/C16H18ClNOS/c1-10-6-11(2)14(12(3)7-10)9-20(19)16-8-13(18)4-5-15(16)17/h4-8H,9,18H2,1-3H3
InChIKeyKIDHKAJUYYWQAG-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.16
Rot. Bonds3

About 4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline

4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline (PubChem CID 81201855) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is 4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline
PubChem CID81201855
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC Name4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline
SMILESCc1cc(C)c(CS(=O)c2cc(N)ccc2Cl)c(C)c1
InChIInChI=1S/C16H18ClNOS/c1-10-6-11(2)14(12(3)7-10)9-20(19)16-8-13(18)4-5-15(16)17/h4-8H,9,18H2,1-3H3
InChIKeyKIDHKAJUYYWQAG-UHFFFAOYSA-N
XLogP4.16
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.16
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

4-chloro-3-[(3,5-difluorophenyl)methylsulfinyl]aniline
CID 105411637
3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191010
4-chloro-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 103051963
4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline
CID 81192754
4-chloro-3-pentan-3-ylsulfinylaniline
CID 81206698
4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655124
4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline
CID 81201349
4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
CID 81191356
2-(5-amino-2-chlorophenyl)sulfinyl-N-(2-methylphenyl)acetamide
CID 81202410
3-[(2-chloro-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81184033
4-[(5-amino-2-chlorophenyl)sulfinylmethyl]-3-chlorobenzamide
CID 102670797
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline
CID 81201986

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline?
The IUPAC name of 4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline (CID 81201855) is 4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline?
The canonical SMILES for 4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline is Cc1cc(C)c(CS(=O)c2cc(N)ccc2Cl)c(C)c1.
What is the InChIKey of 4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline?
The InChIKey is KIDHKAJUYYWQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS/c1-10-6-11(2)14(12(3)7-10)9-20(19)16-8-13(18)4-5-15(16)17/h4-8H,9,18H2,1-3H3.
What are the key properties of 4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline?
4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline has a molecular weight of 307.85 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81201855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).