3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline

C14H14ClNOS — CID 81190457

IUPAC3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline
SMILESCc1c(N)cccc1S(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C14H14ClNOS/c1-10-13(16)6-3-7-14(10)18(17)9-11-4-2-5-12(15)8-11/h2-8H,9,16H2,1H3
InChIKeyWXOZYWFJNDFKDG-UHFFFAOYSA-N
MW279.79 g/mol
LogP3.54
Rot. Bonds3

About 3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline

3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline (PubChem CID 81190457) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline
PubChem CID81190457
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline
SMILESCc1c(N)cccc1S(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C14H14ClNOS/c1-10-13(16)6-3-7-14(10)18(17)9-11-4-2-5-12(15)8-11/h2-8H,9,16H2,1H3
InChIKeyWXOZYWFJNDFKDG-UHFFFAOYSA-N
XLogP3.54
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 53.54
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

3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190387
4-[(3-amino-2-methylphenyl)sulfinylmethyl]phenol
CID 81191302
3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline
CID 81191534
3-ethylsulfinyl-2-methylaniline
CID 81191050
3-[(3-chlorophenyl)sulfinylmethyl]-2-methylaniline
CID 55101372
2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline
CID 81186937
5-chloro-2-[(4-chlorophenyl)methylsulfinyl]aniline
CID 81175311
3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline
CID 106273419
2-[(3-amino-2-methylphenyl)sulfinylmethyl]benzamide
CID 81191234
1-(benzylsulfinylmethyl)-3-chlorobenzene
CID 47022757
3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81190635
3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81191222

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline (CID 81190457) is 3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline is Cc1c(N)cccc1S(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline?
The InChIKey is WXOZYWFJNDFKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c1-10-13(16)6-3-7-14(10)18(17)9-11-4-2-5-12(15)8-11/h2-8H,9,16H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline?
3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline has a molecular weight of 279.79 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline is sourced from PubChem (CID 81190457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).