1-bromo-2-[(3-chlorophenyl)sulfanylmethyl]benzene

C13H10BrClS — CID 63458314

IUPAC1-bromo-2-[(3-chlorophenyl)sulfanylmethyl]benzene
SMILESClc1cccc(SCc2ccccc2Br)c1
InChIInChI=1S/C13H10BrClS/c14-13-7-2-1-4-10(13)9-16-12-6-3-5-11(15)8-12/h1-8H,9H2
InChIKeyAVQBJJLOAGVDNF-UHFFFAOYSA-N
MW313.65 g/mol
LogP5.39
Rot. Bonds3

About 1-bromo-2-[(3-chlorophenyl)sulfanylmethyl]benzene

1-bromo-2-[(3-chlorophenyl)sulfanylmethyl]benzene (PubChem CID 63458314) has the molecular formula C13H10BrClS and a molecular weight of 313.65 g/mol. Its IUPAC name is 1-bromo-2-[(3-chlorophenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[(3-chlorophenyl)sulfanylmethyl]benzene
PubChem CID63458314
Molecular FormulaC13H10BrClS
Molecular Weight313.65 g/mol
Exact Mass311.94
IUPAC Name1-bromo-2-[(3-chlorophenyl)sulfanylmethyl]benzene
SMILESClc1cccc(SCc2ccccc2Br)c1
InChIInChI=1S/C13H10BrClS/c14-13-7-2-1-4-10(13)9-16-12-6-3-5-11(15)8-12/h1-8H,9H2
InChIKeyAVQBJJLOAGVDNF-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.65
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(3-chlorophenyl)sulfanylmethyl]benzene?
The IUPAC name of 1-bromo-2-[(3-chlorophenyl)sulfanylmethyl]benzene (CID 63458314) is 1-bromo-2-[(3-chlorophenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 1-bromo-2-[(3-chlorophenyl)sulfanylmethyl]benzene?
The canonical SMILES for 1-bromo-2-[(3-chlorophenyl)sulfanylmethyl]benzene is Clc1cccc(SCc2ccccc2Br)c1.
What is the InChIKey of 1-bromo-2-[(3-chlorophenyl)sulfanylmethyl]benzene?
The InChIKey is AVQBJJLOAGVDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClS/c14-13-7-2-1-4-10(13)9-16-12-6-3-5-11(15)8-12/h1-8H,9H2.
What are the key properties of 1-bromo-2-[(3-chlorophenyl)sulfanylmethyl]benzene?
1-bromo-2-[(3-chlorophenyl)sulfanylmethyl]benzene has a molecular weight of 313.65 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(3-chlorophenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 63458314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).