1-bromo-3-[(3-bromophenyl)methylsulfanylmethyl]benzene

C14H12Br2S — CID 53446858

IUPAC1-bromo-3-[(3-bromophenyl)methylsulfanylmethyl]benzene
SMILESBrc1cccc(CSCc2cccc(Br)c2)c1
InChIInChI=1S/C14H12Br2S/c15-13-5-1-3-11(7-13)9-17-10-12-4-2-6-14(16)8-12/h1-8H,9-10H2
InChIKeyDSJNNXNCKYPNML-UHFFFAOYSA-N
MW372.13 g/mol
LogP5.64
Rot. Bonds4

About 1-bromo-3-[(3-bromophenyl)methylsulfanylmethyl]benzene

1-bromo-3-[(3-bromophenyl)methylsulfanylmethyl]benzene (PubChem CID 53446858) has the molecular formula C14H12Br2S and a molecular weight of 372.13 g/mol. Its IUPAC name is 1-bromo-3-[(3-bromophenyl)methylsulfanylmethyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[(3-bromophenyl)methylsulfanylmethyl]benzene
PubChem CID53446858
Molecular FormulaC14H12Br2S
Molecular Weight372.13 g/mol
Exact Mass369.90
IUPAC Name1-bromo-3-[(3-bromophenyl)methylsulfanylmethyl]benzene
SMILESBrc1cccc(CSCc2cccc(Br)c2)c1
InChIInChI=1S/C14H12Br2S/c15-13-5-1-3-11(7-13)9-17-10-12-4-2-6-14(16)8-12/h1-8H,9-10H2
InChIKeyDSJNNXNCKYPNML-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.13
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(3-bromophenyl)methylsulfanylmethyl]benzene?
The IUPAC name of 1-bromo-3-[(3-bromophenyl)methylsulfanylmethyl]benzene (CID 53446858) is 1-bromo-3-[(3-bromophenyl)methylsulfanylmethyl]benzene.
What is the SMILES notation for 1-bromo-3-[(3-bromophenyl)methylsulfanylmethyl]benzene?
The canonical SMILES for 1-bromo-3-[(3-bromophenyl)methylsulfanylmethyl]benzene is Brc1cccc(CSCc2cccc(Br)c2)c1.
What is the InChIKey of 1-bromo-3-[(3-bromophenyl)methylsulfanylmethyl]benzene?
The InChIKey is DSJNNXNCKYPNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2S/c15-13-5-1-3-11(7-13)9-17-10-12-4-2-6-14(16)8-12/h1-8H,9-10H2.
What are the key properties of 1-bromo-3-[(3-bromophenyl)methylsulfanylmethyl]benzene?
1-bromo-3-[(3-bromophenyl)methylsulfanylmethyl]benzene has a molecular weight of 372.13 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(3-bromophenyl)methylsulfanylmethyl]benzene is sourced from PubChem (CID 53446858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).