3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline

C14H13ClN2O3S — CID 43305426

IUPAC3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1ccc(N)cc1Cl
InChIInChI=1S/C14H13ClN2O3S/c1-20-13-4-3-11(17(18)19)6-9(13)8-21-14-5-2-10(16)7-12(14)15/h2-7H,8,16H2,1H3
InChIKeyDBMCSWIOIJFSLH-UHFFFAOYSA-N
MW324.79 g/mol
LogP4.13
Rot. Bonds5

About 3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline

3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline (PubChem CID 43305426) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
PubChem CID43305426
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1ccc(N)cc1Cl
InChIInChI=1S/C14H13ClN2O3S/c1-20-13-4-3-11(17(18)19)6-9(13)8-21-14-5-2-10(16)7-12(14)15/h2-7H,8,16H2,1H3
InChIKeyDBMCSWIOIJFSLH-UHFFFAOYSA-N
XLogP4.13
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 79524837
3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline
CID 115980677
1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66219193
2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile
CID 133311598
(2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 107773108
3-(2,4-dichlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 46786619
1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169240
2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene
CID 99833053
[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315579
4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline
CID 79134517
2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid
CID 60929862
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline?
The IUPAC name of 3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline (CID 43305426) is 3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline is COc1ccc([N+](=O)[O-])cc1CSc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline?
The InChIKey is DBMCSWIOIJFSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-20-13-4-3-11(17(18)19)6-9(13)8-21-14-5-2-10(16)7-12(14)15/h2-7H,8,16H2,1H3.
What are the key properties of 3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline?
3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline has a molecular weight of 324.79 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43305426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).