1-bromo-4-(phenylsulfanylmethyl)benzene

C13H11BrS — CID 12655137

IUPAC1-bromo-4-(phenylsulfanylmethyl)benzene
SMILESBrc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C13H11BrS/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyUREFTBXLBXYWNO-UHFFFAOYSA-N
MW279.20 g/mol
LogP4.74
Rot. Bonds3

About 1-bromo-4-(phenylsulfanylmethyl)benzene

1-bromo-4-(phenylsulfanylmethyl)benzene (PubChem CID 12655137) has the molecular formula C13H11BrS and a molecular weight of 279.20 g/mol. Its IUPAC name is 1-bromo-4-(phenylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(phenylsulfanylmethyl)benzene
PubChem CID12655137
Molecular FormulaC13H11BrS
Molecular Weight279.20 g/mol
Exact Mass277.98
IUPAC Name1-bromo-4-(phenylsulfanylmethyl)benzene
SMILESBrc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C13H11BrS/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyUREFTBXLBXYWNO-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(phenylsulfanylmethyl)benzene?
The IUPAC name of 1-bromo-4-(phenylsulfanylmethyl)benzene (CID 12655137) is 1-bromo-4-(phenylsulfanylmethyl)benzene.
What is the SMILES notation for 1-bromo-4-(phenylsulfanylmethyl)benzene?
The canonical SMILES for 1-bromo-4-(phenylsulfanylmethyl)benzene is Brc1ccc(CSc2ccccc2)cc1.
What is the InChIKey of 1-bromo-4-(phenylsulfanylmethyl)benzene?
The InChIKey is UREFTBXLBXYWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrS/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of 1-bromo-4-(phenylsulfanylmethyl)benzene?
1-bromo-4-(phenylsulfanylmethyl)benzene has a molecular weight of 279.20 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(phenylsulfanylmethyl)benzene is sourced from PubChem (CID 12655137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).