3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline

C14H13BrClNOS — CID 103289260

IUPAC3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline
SMILESNc1cccc(Br)c1CS(=O)Cc1ccccc1Cl
InChIInChI=1S/C14H13BrClNOS/c15-12-5-3-7-14(17)11(12)9-19(18)8-10-4-1-2-6-13(10)16/h1-7H,8-9,17H2
InChIKeyJVILTYWUQADPDW-UHFFFAOYSA-N
MW358.69 g/mol
LogP4.13
Rot. Bonds4

About 3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline

3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline (PubChem CID 103289260) has the molecular formula C14H13BrClNOS and a molecular weight of 358.69 g/mol. Its IUPAC name is 3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline
PubChem CID103289260
Molecular FormulaC14H13BrClNOS
Molecular Weight358.69 g/mol
Exact Mass356.96
IUPAC Name3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline
SMILESNc1cccc(Br)c1CS(=O)Cc1ccccc1Cl
InChIInChI=1S/C14H13BrClNOS/c15-12-5-3-7-14(17)11(12)9-19(18)8-10-4-1-2-6-13(10)16/h1-7H,8-9,17H2
InChIKeyJVILTYWUQADPDW-UHFFFAOYSA-N
XLogP4.13
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.69
LogP ≤ 54.13
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-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline
CID 107350497
3-chloro-2-[(2-chlorophenyl)methylsulfinyl]aniline
CID 81185714
2-(benzenesulfinylmethyl)-3-bromoaniline
CID 61304585
3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline
CID 61286809
3-bromo-2-(propan-2-ylsulfinylmethyl)aniline
CID 61289455
2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline
CID 103289261
4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine
CID 103291326
2-(butylsulfinylmethyl)-3-chloroaniline
CID 63747357
1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene
CID 95329943
3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline
CID 115478029
5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-carbaldehyde
CID 103291215
2-[2-[(2-chlorophenyl)methylsulfinyl]ethyl]cyclopentan-1-amine
CID 103290288

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline?
The IUPAC name of 3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline (CID 103289260) is 3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline.
What is the SMILES notation for 3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline?
The canonical SMILES for 3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline is Nc1cccc(Br)c1CS(=O)Cc1ccccc1Cl.
What is the InChIKey of 3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline?
The InChIKey is JVILTYWUQADPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNOS/c15-12-5-3-7-14(17)11(12)9-19(18)8-10-4-1-2-6-13(10)16/h1-7H,8-9,17H2.
What are the key properties of 3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline?
3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline has a molecular weight of 358.69 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline is sourced from PubChem (CID 103289260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).