1-chloro-4-(phenylsulfanylmethyl)benzene

C13H11ClS — CID 817805

IUPAC1-chloro-4-(phenylsulfanylmethyl)benzene
SMILESClc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C13H11ClS/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyLRNMYRDKMXIGKZ-UHFFFAOYSA-N
MW234.75 g/mol
LogP4.63
Rot. Bonds3

About 1-chloro-4-(phenylsulfanylmethyl)benzene

1-chloro-4-(phenylsulfanylmethyl)benzene (PubChem CID 817805) has the molecular formula C13H11ClS and a molecular weight of 234.75 g/mol. Its IUPAC name is 1-chloro-4-(phenylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(phenylsulfanylmethyl)benzene
PubChem CID817805
Molecular FormulaC13H11ClS
Molecular Weight234.75 g/mol
Exact Mass234.03
IUPAC Name1-chloro-4-(phenylsulfanylmethyl)benzene
SMILESClc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C13H11ClS/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyLRNMYRDKMXIGKZ-UHFFFAOYSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(phenylsulfanylmethyl)benzene?
The IUPAC name of 1-chloro-4-(phenylsulfanylmethyl)benzene (CID 817805) is 1-chloro-4-(phenylsulfanylmethyl)benzene.
What is the SMILES notation for 1-chloro-4-(phenylsulfanylmethyl)benzene?
The canonical SMILES for 1-chloro-4-(phenylsulfanylmethyl)benzene is Clc1ccc(CSc2ccccc2)cc1.
What is the InChIKey of 1-chloro-4-(phenylsulfanylmethyl)benzene?
The InChIKey is LRNMYRDKMXIGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClS/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of 1-chloro-4-(phenylsulfanylmethyl)benzene?
1-chloro-4-(phenylsulfanylmethyl)benzene has a molecular weight of 234.75 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(phenylsulfanylmethyl)benzene is sourced from PubChem (CID 817805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).