4-benzylsulfinyl-3-methylaniline

C14H15NOS — CID 81191892

IUPAC4-benzylsulfinyl-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)Cc1ccccc1
InChIInChI=1S/C14H15NOS/c1-11-9-13(15)7-8-14(11)17(16)10-12-5-3-2-4-6-12/h2-9H,10,15H2,1H3
InChIKeyCHKHOJTYWYWLHI-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.89
Rot. Bonds3

About 4-benzylsulfinyl-3-methylaniline

4-benzylsulfinyl-3-methylaniline (PubChem CID 81191892) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-benzylsulfinyl-3-methylaniline.

Molecular Properties

Compound Name4-benzylsulfinyl-3-methylaniline
PubChem CID81191892
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name4-benzylsulfinyl-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)Cc1ccccc1
InChIInChI=1S/C14H15NOS/c1-11-9-13(15)7-8-14(11)17(16)10-12-5-3-2-4-6-12/h2-9H,10,15H2,1H3
InChIKeyCHKHOJTYWYWLHI-UHFFFAOYSA-N
XLogP2.89
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.89
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-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline
CID 81192754
4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
CID 81191356
4-(2-fluoroethylsulfinyl)-3-methylaniline
CID 81192968
3-methyl-4-(1-phenylethylsulfinyl)aniline
CID 81192599
4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline
CID 105376337
4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline
CID 81184314
3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline
CID 81192620
[4-[(2-methylphenyl)sulfinylmethyl]phenyl]methanamine
CID 81328972
4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline
CID 104814024
2-(4-amino-2-methylphenyl)sulfinyl-N-(2-methylphenyl)acetamide
CID 81184334
4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline
CID 81192692
3-methyl-4-(4-methylpentylsulfinyl)aniline
CID 83162539

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfinyl-3-methylaniline?
The IUPAC name of 4-benzylsulfinyl-3-methylaniline (CID 81191892) is 4-benzylsulfinyl-3-methylaniline.
What is the SMILES notation for 4-benzylsulfinyl-3-methylaniline?
The canonical SMILES for 4-benzylsulfinyl-3-methylaniline is Cc1cc(N)ccc1S(=O)Cc1ccccc1.
What is the InChIKey of 4-benzylsulfinyl-3-methylaniline?
The InChIKey is CHKHOJTYWYWLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS/c1-11-9-13(15)7-8-14(11)17(16)10-12-5-3-2-4-6-12/h2-9H,10,15H2,1H3.
What are the key properties of 4-benzylsulfinyl-3-methylaniline?
4-benzylsulfinyl-3-methylaniline has a molecular weight of 245.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfinyl-3-methylaniline is sourced from PubChem (CID 81191892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).