1-(benzylsulfanylmethyl)-4-chlorobenzene

C14H13ClS — CID 11021263

IUPAC1-(benzylsulfanylmethyl)-4-chlorobenzene
SMILESClc1ccc(CSCc2ccccc2)cc1
InChIInChI=1S/C14H13ClS/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyGTGINHXSBJDSGK-UHFFFAOYSA-N
MW248.78 g/mol
LogP4.77
Rot. Bonds4

About 1-(benzylsulfanylmethyl)-4-chlorobenzene

1-(benzylsulfanylmethyl)-4-chlorobenzene (PubChem CID 11021263) has the molecular formula C14H13ClS and a molecular weight of 248.78 g/mol. Its IUPAC name is 1-(benzylsulfanylmethyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(benzylsulfanylmethyl)-4-chlorobenzene
PubChem CID11021263
Molecular FormulaC14H13ClS
Molecular Weight248.78 g/mol
Exact Mass248.04
IUPAC Name1-(benzylsulfanylmethyl)-4-chlorobenzene
SMILESClc1ccc(CSCc2ccccc2)cc1
InChIInChI=1S/C14H13ClS/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyGTGINHXSBJDSGK-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.78
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylsulfanylmethyl)-4-chlorobenzene?
The IUPAC name of 1-(benzylsulfanylmethyl)-4-chlorobenzene (CID 11021263) is 1-(benzylsulfanylmethyl)-4-chlorobenzene.
What is the SMILES notation for 1-(benzylsulfanylmethyl)-4-chlorobenzene?
The canonical SMILES for 1-(benzylsulfanylmethyl)-4-chlorobenzene is Clc1ccc(CSCc2ccccc2)cc1.
What is the InChIKey of 1-(benzylsulfanylmethyl)-4-chlorobenzene?
The InChIKey is GTGINHXSBJDSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClS/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of 1-(benzylsulfanylmethyl)-4-chlorobenzene?
1-(benzylsulfanylmethyl)-4-chlorobenzene has a molecular weight of 248.78 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylsulfanylmethyl)-4-chlorobenzene is sourced from PubChem (CID 11021263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).