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

C13H11ClN2O2S — CID 43304718

IUPAC3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline
SMILESNc1cccc(Cl)c1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11ClN2O2S/c14-11-2-1-3-12(15)13(11)19-8-9-4-6-10(7-5-9)16(17)18/h1-7H,8,15H2
InChIKeyCAWNCRVSENWKJC-UHFFFAOYSA-N
MW294.76 g/mol
LogP4.12
Rot. Bonds4

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

3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline (PubChem CID 43304718) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline
PubChem CID43304718
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline
SMILESNc1cccc(Cl)c1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11ClN2O2S/c14-11-2-1-3-12(15)13(11)19-8-9-4-6-10(7-5-9)16(17)18/h1-7H,8,15H2
InChIKeyCAWNCRVSENWKJC-UHFFFAOYSA-N
XLogP4.12
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 54.12
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'}

Analyze 3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61318430
2-benzylsulfanyl-1-chloro-3-nitrobenzene
CID 15340168
4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline
CID 79134517
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline
CID 43305920
4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43299910
2-(2-amino-6-chlorophenyl)sulfanylacetic acid
CID 61318232
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135465416
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 4150110

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline?
The IUPAC name of 3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline (CID 43304718) is 3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline is Nc1cccc(Cl)c1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline?
The InChIKey is CAWNCRVSENWKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c14-11-2-1-3-12(15)13(11)19-8-9-4-6-10(7-5-9)16(17)18/h1-7H,8,15H2.
What are the key properties of 3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline?
3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline has a molecular weight of 294.76 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-nitrophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43304718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).