1-(2-bromophenyl)sulfanyl-4-chloro-2-methylbenzene

C13H10BrClS — CID 68684292

IUPAC1-(2-bromophenyl)sulfanyl-4-chloro-2-methylbenzene
SMILESCc1cc(Cl)ccc1Sc1ccccc1Br
InChIInChI=1S/C13H10BrClS/c1-9-8-10(15)6-7-12(9)16-13-5-3-2-4-11(13)14/h2-8H,1H3
InChIKeyCDASAJSIAMIIEP-UHFFFAOYSA-N
MW313.65 g/mol
LogP5.56
Rot. Bonds2

About 1-(2-bromophenyl)sulfanyl-4-chloro-2-methylbenzene

1-(2-bromophenyl)sulfanyl-4-chloro-2-methylbenzene (PubChem CID 68684292) has the molecular formula C13H10BrClS and a molecular weight of 313.65 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanyl-4-chloro-2-methylbenzene.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanyl-4-chloro-2-methylbenzene
PubChem CID68684292
Molecular FormulaC13H10BrClS
Molecular Weight313.65 g/mol
Exact Mass311.94
IUPAC Name1-(2-bromophenyl)sulfanyl-4-chloro-2-methylbenzene
SMILESCc1cc(Cl)ccc1Sc1ccccc1Br
InChIInChI=1S/C13H10BrClS/c1-9-8-10(15)6-7-12(9)16-13-5-3-2-4-11(13)14/h2-8H,1H3
InChIKeyCDASAJSIAMIIEP-UHFFFAOYSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.65
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfanyl-4-chloro-2-methylbenzene?
The IUPAC name of 1-(2-bromophenyl)sulfanyl-4-chloro-2-methylbenzene (CID 68684292) is 1-(2-bromophenyl)sulfanyl-4-chloro-2-methylbenzene.
What is the SMILES notation for 1-(2-bromophenyl)sulfanyl-4-chloro-2-methylbenzene?
The canonical SMILES for 1-(2-bromophenyl)sulfanyl-4-chloro-2-methylbenzene is Cc1cc(Cl)ccc1Sc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)sulfanyl-4-chloro-2-methylbenzene?
The InChIKey is CDASAJSIAMIIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClS/c1-9-8-10(15)6-7-12(9)16-13-5-3-2-4-11(13)14/h2-8H,1H3.
What are the key properties of 1-(2-bromophenyl)sulfanyl-4-chloro-2-methylbenzene?
1-(2-bromophenyl)sulfanyl-4-chloro-2-methylbenzene has a molecular weight of 313.65 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfanyl-4-chloro-2-methylbenzene is sourced from PubChem (CID 68684292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).