2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline

C14H13ClN2O3S — CID 81202529

IUPAC2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline
SMILESCc1c(CS(=O)c2ccc(N)c(Cl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3S/c1-9-10(3-2-4-14(9)17(18)19)8-21(20)11-5-6-13(16)12(15)7-11/h2-7H,8,16H2,1H3
InChIKeyOXMGVTAXZYIVLY-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.45
Rot. Bonds4

About 2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline

2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline (PubChem CID 81202529) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline
PubChem CID81202529
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline
SMILESCc1c(CS(=O)c2ccc(N)c(Cl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3S/c1-9-10(3-2-4-14(9)17(18)19)8-21(20)11-5-6-13(16)12(15)7-11/h2-7H,8,16H2,1H3
InChIKeyOXMGVTAXZYIVLY-UHFFFAOYSA-N
XLogP3.45
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81202034
3-[(2-chloro-4-nitrophenyl)methylsulfinyl]aniline
CID 81181364
3-[(3-chlorophenyl)sulfinylmethyl]-2-methylaniline
CID 55101372
4-benzylsulfinyl-2-chloroaniline
CID 81202131
3-[(5-chloro-2-nitrophenyl)methylsulfinyl]-2-methylaniline
CID 81191534
2-methyl-3-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
CID 63237919
3-[(3,4-difluorophenyl)sulfinylmethyl]-2-methylaniline
CID 61286587
4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
CID 79142140
2-methyl-4-[(3-nitrophenyl)methylsulfinyl]aniline
CID 81181742
1-chloro-2-methyl-3-nitrobenzene
CID 6740
2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline
CID 81180362
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline?
The IUPAC name of 2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline (CID 81202529) is 2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline?
The canonical SMILES for 2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline is Cc1c(CS(=O)c2ccc(N)c(Cl)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline?
The InChIKey is OXMGVTAXZYIVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-9-10(3-2-4-14(9)17(18)19)8-21(20)11-5-6-13(16)12(15)7-11/h2-7H,8,16H2,1H3.
What are the key properties of 2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline?
2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline has a molecular weight of 324.79 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-methyl-3-nitrophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81202529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).