4-bromo-1-chloro-2-[(4-methylsulfanylphenyl)methyl]benzene

C14H12BrClS — CID 46206114

IUPAC4-bromo-1-chloro-2-[(4-methylsulfanylphenyl)methyl]benzene
SMILESCSc1ccc(Cc2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C14H12BrClS/c1-17-13-5-2-10(3-6-13)8-11-9-12(15)4-7-14(11)16/h2-7,9H,8H2,1H3
InChIKeyRPWWQIOOWZTNMM-UHFFFAOYSA-N
MW327.67 g/mol
LogP5.42
Rot. Bonds3

About 4-bromo-1-chloro-2-[(4-methylsulfanylphenyl)methyl]benzene

4-bromo-1-chloro-2-[(4-methylsulfanylphenyl)methyl]benzene (PubChem CID 46206114) has the molecular formula C14H12BrClS and a molecular weight of 327.67 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-[(4-methylsulfanylphenyl)methyl]benzene.

Molecular Properties

Compound Name4-bromo-1-chloro-2-[(4-methylsulfanylphenyl)methyl]benzene
PubChem CID46206114
Molecular FormulaC14H12BrClS
Molecular Weight327.67 g/mol
Exact Mass325.95
IUPAC Name4-bromo-1-chloro-2-[(4-methylsulfanylphenyl)methyl]benzene
SMILESCSc1ccc(Cc2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C14H12BrClS/c1-17-13-5-2-10(3-6-13)8-11-9-12(15)4-7-14(11)16/h2-7,9H,8H2,1H3
InChIKeyRPWWQIOOWZTNMM-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.67
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-2-[(4-methylsulfanylphenyl)methyl]benzene?
The IUPAC name of 4-bromo-1-chloro-2-[(4-methylsulfanylphenyl)methyl]benzene (CID 46206114) is 4-bromo-1-chloro-2-[(4-methylsulfanylphenyl)methyl]benzene.
What is the SMILES notation for 4-bromo-1-chloro-2-[(4-methylsulfanylphenyl)methyl]benzene?
The canonical SMILES for 4-bromo-1-chloro-2-[(4-methylsulfanylphenyl)methyl]benzene is CSc1ccc(Cc2cc(Br)ccc2Cl)cc1.
What is the InChIKey of 4-bromo-1-chloro-2-[(4-methylsulfanylphenyl)methyl]benzene?
The InChIKey is RPWWQIOOWZTNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClS/c1-17-13-5-2-10(3-6-13)8-11-9-12(15)4-7-14(11)16/h2-7,9H,8H2,1H3.
What are the key properties of 4-bromo-1-chloro-2-[(4-methylsulfanylphenyl)methyl]benzene?
4-bromo-1-chloro-2-[(4-methylsulfanylphenyl)methyl]benzene has a molecular weight of 327.67 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-[(4-methylsulfanylphenyl)methyl]benzene is sourced from PubChem (CID 46206114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).