1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

C7H7BrS — CID 76972933

IUPAC1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESCS[13c]1[13cH][13cH][13c](Br)[13cH][13cH]1
InChIInChI=1S/C7H7BrS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3/i2+1,3+1,4+1,5+1,6+1,7+1
InChIKeyYEUYZNNBXLMFCW-WBJZHHNVSA-N
MW209.06 g/mol
LogP3.17
Rot. Bonds1

About 1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene

1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (PubChem CID 76972933) has the molecular formula C7H7BrS and a molecular weight of 209.06 g/mol. Its IUPAC name is 1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.

Molecular Properties

Compound Name1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
PubChem CID76972933
Molecular FormulaC7H7BrS
Molecular Weight209.06 g/mol
Exact Mass207.97
IUPAC Name1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
SMILESCS[13c]1[13cH][13cH][13c](Br)[13cH][13cH]1
InChIInChI=1S/C7H7BrS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3/i2+1,3+1,4+1,5+1,6+1,7+1
InChIKeyYEUYZNNBXLMFCW-WBJZHHNVSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.06
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromophenyl)-(4-methylsulfanylphenyl)methanamine
CID 79214742
(R)-(4-bromophenyl)-(4-methylsulfanylphenyl)methanol
CID 97056034
2-(4-bromophenyl)-3-(4-methylsulfanylphenyl)cycloprop-2-en-1-one
CID 73123010
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 81355164
1-(4-bromophenyl)-N-methyl-1-(4-methylsulfanylphenyl)methanamine
CID 79215702
2-bromo-6-methylsulfanylnaphthalene
CID 22018449
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
N-(4-bromophenyl)-1-(4-methylsulfanylphenyl)methanimine oxide
CID 699775
ethane;1-methylsulfanyl-4-(4-methylsulfanylphenyl)benzene
CID 143577780
ethane;1-methylsulfanyl-4-(4-methylsulfanylphenyl)sulfanylbenzene
CID 158374715
2-(4-bromophenyl)-4-(4-methylsulfanylphenyl)-1,3-thiazole
CID 78907479
[2-(4-bromophenyl)-1-(4-methylsulfanylphenyl)ethyl]hydrazine
CID 105284436

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The IUPAC name of 1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene (CID 76972933) is 1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene.
What is the SMILES notation for 1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The canonical SMILES for 1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is CS[13c]1[13cH][13cH][13c](Br)[13cH][13cH]1.
What is the InChIKey of 1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
The InChIKey is YEUYZNNBXLMFCW-WBJZHHNVSA-N. The full InChI is InChI=1S/C7H7BrS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3/i2+1,3+1,4+1,5+1,6+1,7+1.
What are the key properties of 1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene?
1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene has a molecular weight of 209.06 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene is sourced from PubChem (CID 76972933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).