2-bromo-4-methylbenzenethiol

C7H7BrS — CID 15077053

IUPAC2-bromo-4-methylbenzenethiol
SMILESCc1ccc(S)c(Br)c1
InChIInChI=1S/C7H7BrS/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
InChIKeyMTCRYTAAUMTONR-UHFFFAOYSA-N
MW203.10 g/mol
LogP3.05
Rot. Bonds

About 2-bromo-4-methylbenzenethiol

2-bromo-4-methylbenzenethiol (PubChem CID 15077053) has the molecular formula C7H7BrS and a molecular weight of 203.10 g/mol. Its IUPAC name is 2-bromo-4-methylbenzenethiol.

Molecular Properties

Compound Name2-bromo-4-methylbenzenethiol
PubChem CID15077053
Molecular FormulaC7H7BrS
Molecular Weight203.10 g/mol
Exact Mass201.95
IUPAC Name2-bromo-4-methylbenzenethiol
SMILESCc1ccc(S)c(Br)c1
InChIInChI=1S/C7H7BrS/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
InChIKeyMTCRYTAAUMTONR-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.10
LogP ≤ 53.05
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-bromo-4-methylbenzenethiol?
The IUPAC name of 2-bromo-4-methylbenzenethiol (CID 15077053) is 2-bromo-4-methylbenzenethiol.
What is the SMILES notation for 2-bromo-4-methylbenzenethiol?
The canonical SMILES for 2-bromo-4-methylbenzenethiol is Cc1ccc(S)c(Br)c1.
What is the InChIKey of 2-bromo-4-methylbenzenethiol?
The InChIKey is MTCRYTAAUMTONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrS/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3.
What are the key properties of 2-bromo-4-methylbenzenethiol?
2-bromo-4-methylbenzenethiol has a molecular weight of 203.10 g/mol, XLogP of 3.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methylbenzenethiol is sourced from PubChem (CID 15077053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).