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

C6H5BrS — CID 71309862

IUPAC6-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-thiol
SMILESS[13c]1[13cH][13cH][13cH][13cH][13c]1Br
InChIInChI=1S/C6H5BrS/c7-5-3-1-2-4-6(5)8/h1-4,8H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyYUQUNWNSQDULTI-IDEBNGHGSA-N
MW195.03 g/mol
LogP2.74
Rot. Bonds

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

6-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-thiol (PubChem CID 71309862) has the molecular formula C6H5BrS and a molecular weight of 195.03 g/mol. Its IUPAC name is 6-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-thiol.

Molecular Properties

Compound Name6-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-thiol
PubChem CID71309862
Molecular FormulaC6H5BrS
Molecular Weight195.03 g/mol
Exact Mass193.95
IUPAC Name6-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-thiol
SMILESS[13c]1[13cH][13cH][13cH][13cH][13c]1Br
InChIInChI=1S/C6H5BrS/c7-5-3-1-2-4-6(5)8/h1-4,8H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyYUQUNWNSQDULTI-IDEBNGHGSA-N
XLogP2.74
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.03
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-thiol?
The IUPAC name of 6-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-thiol (CID 71309862) is 6-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-thiol.
What is the SMILES notation for 6-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-thiol?
The canonical SMILES for 6-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-thiol is S[13c]1[13cH][13cH][13cH][13cH][13c]1Br.
What is the InChIKey of 6-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-thiol?
The InChIKey is YUQUNWNSQDULTI-IDEBNGHGSA-N. The full InChI is InChI=1S/C6H5BrS/c7-5-3-1-2-4-6(5)8/h1-4,8H/i1+1,2+1,3+1,4+1,5+1,6+1.
What are the key properties of 6-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-thiol?
6-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-thiol has a molecular weight of 195.03 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-thiol is sourced from PubChem (CID 71309862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).