2,4,6-tribromo-3-methylbenzenethiol

C7H5Br3S — CID 151888094

IUPAC2,4,6-tribromo-3-methylbenzenethiol
SMILESCc1c(Br)cc(Br)c(S)c1Br
InChIInChI=1S/C7H5Br3S/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3
InChIKeySQDMJFALLDURBB-UHFFFAOYSA-N
MW360.90 g/mol
LogP4.57
Rot. Bonds

About 2,4,6-tribromo-3-methylbenzenethiol

2,4,6-tribromo-3-methylbenzenethiol (PubChem CID 151888094) has the molecular formula C7H5Br3S and a molecular weight of 360.90 g/mol. Its IUPAC name is 2,4,6-tribromo-3-methylbenzenethiol.

Molecular Properties

Compound Name2,4,6-tribromo-3-methylbenzenethiol
PubChem CID151888094
Molecular FormulaC7H5Br3S
Molecular Weight360.90 g/mol
Exact Mass357.77
IUPAC Name2,4,6-tribromo-3-methylbenzenethiol
SMILESCc1c(Br)cc(Br)c(S)c1Br
InChIInChI=1S/C7H5Br3S/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3
InChIKeySQDMJFALLDURBB-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.90
LogP ≤ 54.57
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 2,4,6-tribromo-3-methylbenzenethiol?
The IUPAC name of 2,4,6-tribromo-3-methylbenzenethiol (CID 151888094) is 2,4,6-tribromo-3-methylbenzenethiol.
What is the SMILES notation for 2,4,6-tribromo-3-methylbenzenethiol?
The canonical SMILES for 2,4,6-tribromo-3-methylbenzenethiol is Cc1c(Br)cc(Br)c(S)c1Br.
What is the InChIKey of 2,4,6-tribromo-3-methylbenzenethiol?
The InChIKey is SQDMJFALLDURBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br3S/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3.
What are the key properties of 2,4,6-tribromo-3-methylbenzenethiol?
2,4,6-tribromo-3-methylbenzenethiol has a molecular weight of 360.90 g/mol, XLogP of 4.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-3-methylbenzenethiol is sourced from PubChem (CID 151888094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).