1-(2-chlorophenyl)sulfanyl-3,5-dimethylbenzene

C14H13ClS — CID 12026855

IUPAC1-(2-chlorophenyl)sulfanyl-3,5-dimethylbenzene
SMILESCc1cc(C)cc(Sc2ccccc2Cl)c1
InChIInChI=1S/C14H13ClS/c1-10-7-11(2)9-12(8-10)16-14-6-4-3-5-13(14)15/h3-9H,1-2H3
InChIKeyWYBOVQSLTRSFET-UHFFFAOYSA-N
MW248.78 g/mol
LogP5.11
Rot. Bonds2

About 1-(2-chlorophenyl)sulfanyl-3,5-dimethylbenzene

1-(2-chlorophenyl)sulfanyl-3,5-dimethylbenzene (PubChem CID 12026855) has the molecular formula C14H13ClS and a molecular weight of 248.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfanyl-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfanyl-3,5-dimethylbenzene
PubChem CID12026855
Molecular FormulaC14H13ClS
Molecular Weight248.78 g/mol
Exact Mass248.04
IUPAC Name1-(2-chlorophenyl)sulfanyl-3,5-dimethylbenzene
SMILESCc1cc(C)cc(Sc2ccccc2Cl)c1
InChIInChI=1S/C14H13ClS/c1-10-7-11(2)9-12(8-10)16-14-6-4-3-5-13(14)15/h3-9H,1-2H3
InChIKeyWYBOVQSLTRSFET-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.78
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfanyl-3,5-dimethylbenzene?
The IUPAC name of 1-(2-chlorophenyl)sulfanyl-3,5-dimethylbenzene (CID 12026855) is 1-(2-chlorophenyl)sulfanyl-3,5-dimethylbenzene.
What is the SMILES notation for 1-(2-chlorophenyl)sulfanyl-3,5-dimethylbenzene?
The canonical SMILES for 1-(2-chlorophenyl)sulfanyl-3,5-dimethylbenzene is Cc1cc(C)cc(Sc2ccccc2Cl)c1.
What is the InChIKey of 1-(2-chlorophenyl)sulfanyl-3,5-dimethylbenzene?
The InChIKey is WYBOVQSLTRSFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClS/c1-10-7-11(2)9-12(8-10)16-14-6-4-3-5-13(14)15/h3-9H,1-2H3.
What are the key properties of 1-(2-chlorophenyl)sulfanyl-3,5-dimethylbenzene?
1-(2-chlorophenyl)sulfanyl-3,5-dimethylbenzene has a molecular weight of 248.78 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfanyl-3,5-dimethylbenzene is sourced from PubChem (CID 12026855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).