1-bromo-4-[(4-methylphenyl)sulfanylmethyl]benzene

C14H13BrS — CID 5052886

IUPAC1-bromo-4-[(4-methylphenyl)sulfanylmethyl]benzene
SMILESCc1ccc(SCc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H13BrS/c1-11-2-8-14(9-3-11)16-10-12-4-6-13(15)7-5-12/h2-9H,10H2,1H3
InChIKeyMNKKIASUOORQNJ-UHFFFAOYSA-N
MW293.23 g/mol
LogP5.05
Rot. Bonds3

About 1-bromo-4-[(4-methylphenyl)sulfanylmethyl]benzene

1-bromo-4-[(4-methylphenyl)sulfanylmethyl]benzene (PubChem CID 5052886) has the molecular formula C14H13BrS and a molecular weight of 293.23 g/mol. Its IUPAC name is 1-bromo-4-[(4-methylphenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(4-methylphenyl)sulfanylmethyl]benzene
PubChem CID5052886
Molecular FormulaC14H13BrS
Molecular Weight293.23 g/mol
Exact Mass291.99
IUPAC Name1-bromo-4-[(4-methylphenyl)sulfanylmethyl]benzene
SMILESCc1ccc(SCc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H13BrS/c1-11-2-8-14(9-3-11)16-10-12-4-6-13(15)7-5-12/h2-9H,10H2,1H3
InChIKeyMNKKIASUOORQNJ-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.23
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzyl 4-bromophenyl sulfide
CID 4191541
4'-Bromo-4-mercaptobiphenyl
CID 13193704
4-[(4-Bromophenyl)methylsulfanyl]benzonitrile
CID 55471035
4-(Methylthio)benzyl bromide
CID 11367930
E-(4-(4-bromostyryl)phenyl)(methyl)sulfane
CID 68853205
1-Bromo-4-((methylsulfanyl)methyl)benzene
CID 12587517
1-Bromo-4-(2-fluoro-2-phenylsulfanylethenyl)benzene
CID 134863111
1,4-Dithiin, 2,5-bis(4-bromophenyl)-
CID 622597
1-methyl-4-[(Z)-2-phenylethenyl]sulfanylbenzene
CID 5357441
E-4-bromostyryl phenyl sulfone
CID 9949099
Benzyl(p-tolyl)sulfane
CID 10940369
1,3-Dithiane, 2-(4-bromophenyl)-
CID 11265813

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(4-methylphenyl)sulfanylmethyl]benzene?
The IUPAC name of 1-bromo-4-[(4-methylphenyl)sulfanylmethyl]benzene (CID 5052886) is 1-bromo-4-[(4-methylphenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 1-bromo-4-[(4-methylphenyl)sulfanylmethyl]benzene?
The canonical SMILES for 1-bromo-4-[(4-methylphenyl)sulfanylmethyl]benzene is Cc1ccc(SCc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[(4-methylphenyl)sulfanylmethyl]benzene?
The InChIKey is MNKKIASUOORQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrS/c1-11-2-8-14(9-3-11)16-10-12-4-6-13(15)7-5-12/h2-9H,10H2,1H3.
What are the key properties of 1-bromo-4-[(4-methylphenyl)sulfanylmethyl]benzene?
1-bromo-4-[(4-methylphenyl)sulfanylmethyl]benzene has a molecular weight of 293.23 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(4-methylphenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 5052886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).