1-(chloromethylsulfanyl)-4-phenylbenzene

C13H11ClS — CID 117059590

IUPAC1-(chloromethylsulfanyl)-4-phenylbenzene
SMILESClCSc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H11ClS/c14-10-15-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyAMGGMXPQIWSLGE-UHFFFAOYSA-N
MW234.75 g/mol
LogP4.64
Rot. Bonds3

About 1-(chloromethylsulfanyl)-4-phenylbenzene

1-(chloromethylsulfanyl)-4-phenylbenzene (PubChem CID 117059590) has the molecular formula C13H11ClS and a molecular weight of 234.75 g/mol. Its IUPAC name is 1-(chloromethylsulfanyl)-4-phenylbenzene.

Molecular Properties

Compound Name1-(chloromethylsulfanyl)-4-phenylbenzene
PubChem CID117059590
Molecular FormulaC13H11ClS
Molecular Weight234.75 g/mol
Exact Mass234.03
IUPAC Name1-(chloromethylsulfanyl)-4-phenylbenzene
SMILESClCSc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H11ClS/c14-10-15-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyAMGGMXPQIWSLGE-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.75
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfanyl)-4-phenylbenzene?
The IUPAC name of 1-(chloromethylsulfanyl)-4-phenylbenzene (CID 117059590) is 1-(chloromethylsulfanyl)-4-phenylbenzene.
What is the SMILES notation for 1-(chloromethylsulfanyl)-4-phenylbenzene?
The canonical SMILES for 1-(chloromethylsulfanyl)-4-phenylbenzene is ClCSc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(chloromethylsulfanyl)-4-phenylbenzene?
The InChIKey is AMGGMXPQIWSLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClS/c14-10-15-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 1-(chloromethylsulfanyl)-4-phenylbenzene?
1-(chloromethylsulfanyl)-4-phenylbenzene has a molecular weight of 234.75 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfanyl)-4-phenylbenzene is sourced from PubChem (CID 117059590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).