4-[(3-methylphenyl)sulfinylmethyl]aniline

C14H15NOS — CID 55138942

IUPAC4-[(3-methylphenyl)sulfinylmethyl]aniline
SMILESCc1cccc(S(=O)Cc2ccc(N)cc2)c1
InChIInChI=1S/C14H15NOS/c1-11-3-2-4-14(9-11)17(16)10-12-5-7-13(15)8-6-12/h2-9H,10,15H2,1H3
InChIKeyTWJHJYQMXRMPAB-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.89
Rot. Bonds3

About 4-[(3-methylphenyl)sulfinylmethyl]aniline

4-[(3-methylphenyl)sulfinylmethyl]aniline (PubChem CID 55138942) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-[(3-methylphenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name4-[(3-methylphenyl)sulfinylmethyl]aniline
PubChem CID55138942
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name4-[(3-methylphenyl)sulfinylmethyl]aniline
SMILESCc1cccc(S(=O)Cc2ccc(N)cc2)c1
InChIInChI=1S/C14H15NOS/c1-11-3-2-4-14(9-11)17(16)10-12-5-7-13(15)8-6-12/h2-9H,10,15H2,1H3
InChIKeyTWJHJYQMXRMPAB-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61289269
3-[(4-bromophenyl)methylsulfinyl]aniline
CID 81180098
4-[(3-aminophenyl)sulfinylmethyl]phenol
CID 81181347
3-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81181267
4-ethoxy-3-[(3-methylphenyl)sulfinylmethyl]aniline
CID 61288075
2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline
CID 107350479
3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
CID 81181088
4-[(3-aminophenyl)sulfinylmethyl]benzonitrile
CID 81180375
4-[(4-iodophenyl)methylsulfinyl]aniline
CID 65478340
4-[(4-bromophenyl)methylsulfinyl]aniline
CID 61368304
4-(3-methylphenyl)sulfinylbutan-2-amine
CID 64654610
4-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)sulfinylmethyl]aniline?
The IUPAC name of 4-[(3-methylphenyl)sulfinylmethyl]aniline (CID 55138942) is 4-[(3-methylphenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 4-[(3-methylphenyl)sulfinylmethyl]aniline?
The canonical SMILES for 4-[(3-methylphenyl)sulfinylmethyl]aniline is Cc1cccc(S(=O)Cc2ccc(N)cc2)c1.
What is the InChIKey of 4-[(3-methylphenyl)sulfinylmethyl]aniline?
The InChIKey is TWJHJYQMXRMPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS/c1-11-3-2-4-14(9-11)17(16)10-12-5-7-13(15)8-6-12/h2-9H,10,15H2,1H3.
What are the key properties of 4-[(3-methylphenyl)sulfinylmethyl]aniline?
4-[(3-methylphenyl)sulfinylmethyl]aniline 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-[(3-methylphenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 55138942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).