2-(2-chloro-4-nitrophenyl)sulfanyl-4-fluoro-N-methylaniline

C13H10ClFN2O2S — CID 12726101

IUPAC2-(2-chloro-4-nitrophenyl)sulfanyl-4-fluoro-N-methylaniline
SMILESCNc1ccc(F)cc1Sc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H10ClFN2O2S/c1-16-11-4-2-8(15)6-13(11)20-12-5-3-9(17(18)19)7-10(12)14/h2-7,16H,1H3
InChIKeyWKGXMSDLEIQDSZ-UHFFFAOYSA-N
MW312.75 g/mol
LogP4.58
Rot. Bonds4

About 2-(2-chloro-4-nitrophenyl)sulfanyl-4-fluoro-N-methylaniline

2-(2-chloro-4-nitrophenyl)sulfanyl-4-fluoro-N-methylaniline (PubChem CID 12726101) has the molecular formula C13H10ClFN2O2S and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenyl)sulfanyl-4-fluoro-N-methylaniline.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenyl)sulfanyl-4-fluoro-N-methylaniline
PubChem CID12726101
Molecular FormulaC13H10ClFN2O2S
Molecular Weight312.75 g/mol
Exact Mass312.01
IUPAC Name2-(2-chloro-4-nitrophenyl)sulfanyl-4-fluoro-N-methylaniline
SMILESCNc1ccc(F)cc1Sc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H10ClFN2O2S/c1-16-11-4-2-8(15)6-13(11)20-12-5-3-9(17(18)19)7-10(12)14/h2-7,16H,1H3
InChIKeyWKGXMSDLEIQDSZ-UHFFFAOYSA-N
XLogP4.58
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Chloro-2-nitrophenyl)sulfanylaniline
CID 14531504
4-chloro-N-methyl-2-(2-nitrophenyl)sulfonyl-aniline
CID 381407
4-(2-Chloro-4-nitrophenyl)sulfanylaniline
CID 85839481
2-(2-Chloro-4-nitrophenyl)sulfanylaniline
CID 118723252
N-[5-chloro-2-[(2-nitrophenyl)thio]phenyl]formamide
CID 3022655
N-[4-(4-chloro-2-nitrophenyl)sulfanylphenyl]acetamide
CID 9112063
N-[4-(2-chloro-4-nitrophenyl)sulfanylphenyl]acetamide
CID 9112072
4-(2-Nitrophenylsulfonyl)-2-chloro-N-methylaniline
CID 465623
2-Methylamino-5-chlorophenyl 4-nitrophenyl sulfone
CID 383172
5-chloro-N-methyl-2-(2-nitrophenyl)sulfonylaniline
CID 383179
4-Chloro-2-[(2-chloro-4-nitrophenyl)sulfanyl]-N-methylaniline
CID 12726099
4-Bromo-2-[(2-chloro-4-nitrophenyl)sulfanyl]-N-methylaniline
CID 12726100

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenyl)sulfanyl-4-fluoro-N-methylaniline?
The IUPAC name of 2-(2-chloro-4-nitrophenyl)sulfanyl-4-fluoro-N-methylaniline (CID 12726101) is 2-(2-chloro-4-nitrophenyl)sulfanyl-4-fluoro-N-methylaniline.
What is the SMILES notation for 2-(2-chloro-4-nitrophenyl)sulfanyl-4-fluoro-N-methylaniline?
The canonical SMILES for 2-(2-chloro-4-nitrophenyl)sulfanyl-4-fluoro-N-methylaniline is CNc1ccc(F)cc1Sc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(2-chloro-4-nitrophenyl)sulfanyl-4-fluoro-N-methylaniline?
The InChIKey is WKGXMSDLEIQDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2S/c1-16-11-4-2-8(15)6-13(11)20-12-5-3-9(17(18)19)7-10(12)14/h2-7,16H,1H3.
What are the key properties of 2-(2-chloro-4-nitrophenyl)sulfanyl-4-fluoro-N-methylaniline?
2-(2-chloro-4-nitrophenyl)sulfanyl-4-fluoro-N-methylaniline has a molecular weight of 312.75 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenyl)sulfanyl-4-fluoro-N-methylaniline is sourced from PubChem (CID 12726101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).