2-[bis(phenylsulfanyl)methyl]-4-chloroaniline

C19H16ClNS2 — CID 13465675

IUPAC2-[bis(phenylsulfanyl)methyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H16ClNS2/c20-14-11-12-18(21)17(13-14)19(22-15-7-3-1-4-8-15)23-16-9-5-2-6-10-16/h1-13,19H,21H2
InChIKeyOPJMJEYBPJQIIY-UHFFFAOYSA-N
MW357.93 g/mol
LogP6.51
Rot. Bonds5

About 2-[bis(phenylsulfanyl)methyl]-4-chloroaniline

2-[bis(phenylsulfanyl)methyl]-4-chloroaniline (PubChem CID 13465675) has the molecular formula C19H16ClNS2 and a molecular weight of 357.93 g/mol. Its IUPAC name is 2-[bis(phenylsulfanyl)methyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[bis(phenylsulfanyl)methyl]-4-chloroaniline
PubChem CID13465675
Molecular FormulaC19H16ClNS2
Molecular Weight357.93 g/mol
Exact Mass357.04
IUPAC Name2-[bis(phenylsulfanyl)methyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H16ClNS2/c20-14-11-12-18(21)17(13-14)19(22-15-7-3-1-4-8-15)23-16-9-5-2-6-10-16/h1-13,19H,21H2
InChIKeyOPJMJEYBPJQIIY-UHFFFAOYSA-N
XLogP6.51
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.93
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(phenylsulfanyl)methyl]-4-chloroaniline?
The IUPAC name of 2-[bis(phenylsulfanyl)methyl]-4-chloroaniline (CID 13465675) is 2-[bis(phenylsulfanyl)methyl]-4-chloroaniline.
What is the SMILES notation for 2-[bis(phenylsulfanyl)methyl]-4-chloroaniline?
The canonical SMILES for 2-[bis(phenylsulfanyl)methyl]-4-chloroaniline is Nc1ccc(Cl)cc1C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 2-[bis(phenylsulfanyl)methyl]-4-chloroaniline?
The InChIKey is OPJMJEYBPJQIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNS2/c20-14-11-12-18(21)17(13-14)19(22-15-7-3-1-4-8-15)23-16-9-5-2-6-10-16/h1-13,19H,21H2.
What are the key properties of 2-[bis(phenylsulfanyl)methyl]-4-chloroaniline?
2-[bis(phenylsulfanyl)methyl]-4-chloroaniline has a molecular weight of 357.93 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(phenylsulfanyl)methyl]-4-chloroaniline is sourced from PubChem (CID 13465675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).