2-bromo-4-(3-chlorophenyl)sulfanyl-1-propylbenzene

C15H14BrClS — CID 91568070

IUPAC2-bromo-4-(3-chlorophenyl)sulfanyl-1-propylbenzene
SMILESCCCc1ccc(Sc2cccc(Cl)c2)cc1Br
InChIInChI=1S/C15H14BrClS/c1-2-4-11-7-8-14(10-15(11)16)18-13-6-3-5-12(17)9-13/h3,5-10H,2,4H2,1H3
InChIKeyMOTMELIKPWPPOG-UHFFFAOYSA-N
MW341.70 g/mol
LogP6.21
Rot. Bonds4

About 2-bromo-4-(3-chlorophenyl)sulfanyl-1-propylbenzene

2-bromo-4-(3-chlorophenyl)sulfanyl-1-propylbenzene (PubChem CID 91568070) has the molecular formula C15H14BrClS and a molecular weight of 341.70 g/mol. Its IUPAC name is 2-bromo-4-(3-chlorophenyl)sulfanyl-1-propylbenzene.

Molecular Properties

Compound Name2-bromo-4-(3-chlorophenyl)sulfanyl-1-propylbenzene
PubChem CID91568070
Molecular FormulaC15H14BrClS
Molecular Weight341.70 g/mol
Exact Mass339.97
IUPAC Name2-bromo-4-(3-chlorophenyl)sulfanyl-1-propylbenzene
SMILESCCCc1ccc(Sc2cccc(Cl)c2)cc1Br
InChIInChI=1S/C15H14BrClS/c1-2-4-11-7-8-14(10-15(11)16)18-13-6-3-5-12(17)9-13/h3,5-10H,2,4H2,1H3
InChIKeyMOTMELIKPWPPOG-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.70
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-chlorophenyl)sulfanyl-1-propylbenzene?
The IUPAC name of 2-bromo-4-(3-chlorophenyl)sulfanyl-1-propylbenzene (CID 91568070) is 2-bromo-4-(3-chlorophenyl)sulfanyl-1-propylbenzene.
What is the SMILES notation for 2-bromo-4-(3-chlorophenyl)sulfanyl-1-propylbenzene?
The canonical SMILES for 2-bromo-4-(3-chlorophenyl)sulfanyl-1-propylbenzene is CCCc1ccc(Sc2cccc(Cl)c2)cc1Br.
What is the InChIKey of 2-bromo-4-(3-chlorophenyl)sulfanyl-1-propylbenzene?
The InChIKey is MOTMELIKPWPPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClS/c1-2-4-11-7-8-14(10-15(11)16)18-13-6-3-5-12(17)9-13/h3,5-10H,2,4H2,1H3.
What are the key properties of 2-bromo-4-(3-chlorophenyl)sulfanyl-1-propylbenzene?
2-bromo-4-(3-chlorophenyl)sulfanyl-1-propylbenzene has a molecular weight of 341.70 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-chlorophenyl)sulfanyl-1-propylbenzene is sourced from PubChem (CID 91568070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).