1-benzyl-3-methylsulfanylbenzene

C14H14S — CID 54461240

IUPAC1-benzyl-3-methylsulfanylbenzene
SMILESCSc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C14H14S/c1-15-14-9-5-8-13(11-14)10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3
InChIKeyYYQYUBYIZGBUSV-UHFFFAOYSA-N
MW214.33 g/mol
LogP4.00
Rot. Bonds3

About 1-benzyl-3-methylsulfanylbenzene

1-benzyl-3-methylsulfanylbenzene (PubChem CID 54461240) has the molecular formula C14H14S and a molecular weight of 214.33 g/mol. Its IUPAC name is 1-benzyl-3-methylsulfanylbenzene.

Molecular Properties

Compound Name1-benzyl-3-methylsulfanylbenzene
PubChem CID54461240
Molecular FormulaC14H14S
Molecular Weight214.33 g/mol
Exact Mass214.08
IUPAC Name1-benzyl-3-methylsulfanylbenzene
SMILESCSc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C14H14S/c1-15-14-9-5-8-13(11-14)10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3
InChIKeyYYQYUBYIZGBUSV-UHFFFAOYSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methylsulfanylbenzene?
The IUPAC name of 1-benzyl-3-methylsulfanylbenzene (CID 54461240) is 1-benzyl-3-methylsulfanylbenzene.
What is the SMILES notation for 1-benzyl-3-methylsulfanylbenzene?
The canonical SMILES for 1-benzyl-3-methylsulfanylbenzene is CSc1cccc(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-methylsulfanylbenzene?
The InChIKey is YYQYUBYIZGBUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S/c1-15-14-9-5-8-13(11-14)10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3.
What are the key properties of 1-benzyl-3-methylsulfanylbenzene?
1-benzyl-3-methylsulfanylbenzene has a molecular weight of 214.33 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylsulfanylbenzene is sourced from PubChem (CID 54461240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).