1-chloro-4-[(4-phenylphenoxy)methylsulfanyl]benzene

C19H15ClOS — CID 10782418

IUPAC1-chloro-4-[(4-phenylphenoxy)methylsulfanyl]benzene
SMILESClc1ccc(SCOc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C19H15ClOS/c20-17-8-12-19(13-9-17)22-14-21-18-10-6-16(7-11-18)15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyWSDRGQITBWEKQA-UHFFFAOYSA-N
MW326.85 g/mol
LogP6.14
Rot. Bonds5

About 1-chloro-4-[(4-phenylphenoxy)methylsulfanyl]benzene

1-chloro-4-[(4-phenylphenoxy)methylsulfanyl]benzene (PubChem CID 10782418) has the molecular formula C19H15ClOS and a molecular weight of 326.85 g/mol. Its IUPAC name is 1-chloro-4-[(4-phenylphenoxy)methylsulfanyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(4-phenylphenoxy)methylsulfanyl]benzene
PubChem CID10782418
Molecular FormulaC19H15ClOS
Molecular Weight326.85 g/mol
Exact Mass326.05
IUPAC Name1-chloro-4-[(4-phenylphenoxy)methylsulfanyl]benzene
SMILESClc1ccc(SCOc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C19H15ClOS/c20-17-8-12-19(13-9-17)22-14-21-18-10-6-16(7-11-18)15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyWSDRGQITBWEKQA-UHFFFAOYSA-N
XLogP6.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.85
LogP ≤ 56.14
H-Bond Donors ≤ 50
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 1-chloro-4-[(4-phenylphenoxy)methylsulfanyl]benzene?
The IUPAC name of 1-chloro-4-[(4-phenylphenoxy)methylsulfanyl]benzene (CID 10782418) is 1-chloro-4-[(4-phenylphenoxy)methylsulfanyl]benzene.
What is the SMILES notation for 1-chloro-4-[(4-phenylphenoxy)methylsulfanyl]benzene?
The canonical SMILES for 1-chloro-4-[(4-phenylphenoxy)methylsulfanyl]benzene is Clc1ccc(SCOc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-chloro-4-[(4-phenylphenoxy)methylsulfanyl]benzene?
The InChIKey is WSDRGQITBWEKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClOS/c20-17-8-12-19(13-9-17)22-14-21-18-10-6-16(7-11-18)15-4-2-1-3-5-15/h1-13H,14H2.
What are the key properties of 1-chloro-4-[(4-phenylphenoxy)methylsulfanyl]benzene?
1-chloro-4-[(4-phenylphenoxy)methylsulfanyl]benzene has a molecular weight of 326.85 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(4-phenylphenoxy)methylsulfanyl]benzene is sourced from PubChem (CID 10782418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).