4-chloro-N-[(4-chlorophenyl)sulfanylmethyl]aniline

C13H11Cl2NS — CID 3693397

IUPAC4-chloro-N-[(4-chlorophenyl)sulfanylmethyl]aniline
SMILESClc1ccc(NCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H11Cl2NS/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13/h1-8,16H,9H2
InChIKeyPWAVJNVCQNVRPT-UHFFFAOYSA-N
MW284.21 g/mol
LogP5.16
Rot. Bonds4

About 4-chloro-N-[(4-chlorophenyl)sulfanylmethyl]aniline

4-chloro-N-[(4-chlorophenyl)sulfanylmethyl]aniline (PubChem CID 3693397) has the molecular formula C13H11Cl2NS and a molecular weight of 284.21 g/mol. Its IUPAC name is 4-chloro-N-[(4-chlorophenyl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(4-chlorophenyl)sulfanylmethyl]aniline
PubChem CID3693397
Molecular FormulaC13H11Cl2NS
Molecular Weight284.21 g/mol
Exact Mass283.00
IUPAC Name4-chloro-N-[(4-chlorophenyl)sulfanylmethyl]aniline
SMILESClc1ccc(NCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H11Cl2NS/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13/h1-8,16H,9H2
InChIKeyPWAVJNVCQNVRPT-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.21
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-chlorophenyl)sulfanylmethyl]aniline?
The IUPAC name of 4-chloro-N-[(4-chlorophenyl)sulfanylmethyl]aniline (CID 3693397) is 4-chloro-N-[(4-chlorophenyl)sulfanylmethyl]aniline.
What is the SMILES notation for 4-chloro-N-[(4-chlorophenyl)sulfanylmethyl]aniline?
The canonical SMILES for 4-chloro-N-[(4-chlorophenyl)sulfanylmethyl]aniline is Clc1ccc(NCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[(4-chlorophenyl)sulfanylmethyl]aniline?
The InChIKey is PWAVJNVCQNVRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NS/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13/h1-8,16H,9H2.
What are the key properties of 4-chloro-N-[(4-chlorophenyl)sulfanylmethyl]aniline?
4-chloro-N-[(4-chlorophenyl)sulfanylmethyl]aniline has a molecular weight of 284.21 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-chlorophenyl)sulfanylmethyl]aniline is sourced from PubChem (CID 3693397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).