1-(chloromethyl)-2-[(4-methylsulfanylphenyl)methyl]benzene

C15H15ClS — CID 154098209

IUPAC1-(chloromethyl)-2-[(4-methylsulfanylphenyl)methyl]benzene
SMILESCSc1ccc(Cc2ccccc2CCl)cc1
InChIInChI=1S/C15H15ClS/c1-17-15-8-6-12(7-9-15)10-13-4-2-3-5-14(13)11-16/h2-9H,10-11H2,1H3
InChIKeyBDFKUOIAGVXIMT-UHFFFAOYSA-N
MW262.81 g/mol
LogP4.74
Rot. Bonds4

About 1-(chloromethyl)-2-[(4-methylsulfanylphenyl)methyl]benzene

1-(chloromethyl)-2-[(4-methylsulfanylphenyl)methyl]benzene (PubChem CID 154098209) has the molecular formula C15H15ClS and a molecular weight of 262.81 g/mol. Its IUPAC name is 1-(chloromethyl)-2-[(4-methylsulfanylphenyl)methyl]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-[(4-methylsulfanylphenyl)methyl]benzene
PubChem CID154098209
Molecular FormulaC15H15ClS
Molecular Weight262.81 g/mol
Exact Mass262.06
IUPAC Name1-(chloromethyl)-2-[(4-methylsulfanylphenyl)methyl]benzene
SMILESCSc1ccc(Cc2ccccc2CCl)cc1
InChIInChI=1S/C15H15ClS/c1-17-15-8-6-12(7-9-15)10-13-4-2-3-5-14(13)11-16/h2-9H,10-11H2,1H3
InChIKeyBDFKUOIAGVXIMT-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.81
LogP ≤ 54.74
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-(chloromethyl)-2-[(4-methylsulfanylphenyl)methyl]benzene?
The IUPAC name of 1-(chloromethyl)-2-[(4-methylsulfanylphenyl)methyl]benzene (CID 154098209) is 1-(chloromethyl)-2-[(4-methylsulfanylphenyl)methyl]benzene.
What is the SMILES notation for 1-(chloromethyl)-2-[(4-methylsulfanylphenyl)methyl]benzene?
The canonical SMILES for 1-(chloromethyl)-2-[(4-methylsulfanylphenyl)methyl]benzene is CSc1ccc(Cc2ccccc2CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-2-[(4-methylsulfanylphenyl)methyl]benzene?
The InChIKey is BDFKUOIAGVXIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClS/c1-17-15-8-6-12(7-9-15)10-13-4-2-3-5-14(13)11-16/h2-9H,10-11H2,1H3.
What are the key properties of 1-(chloromethyl)-2-[(4-methylsulfanylphenyl)methyl]benzene?
1-(chloromethyl)-2-[(4-methylsulfanylphenyl)methyl]benzene has a molecular weight of 262.81 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-[(4-methylsulfanylphenyl)methyl]benzene is sourced from PubChem (CID 154098209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).