4-(bromomethyl)-2-methyl-1-benzothiophene-6-thiol

C10H9BrS2 — CID 131218246

IUPAC4-(bromomethyl)-2-methyl-1-benzothiophene-6-thiol
SMILESCc1cc2c(CBr)cc(S)cc2s1
InChIInChI=1S/C10H9BrS2/c1-6-2-9-7(5-11)3-8(12)4-10(9)13-6/h2-4,12H,5H2,1H3
InChIKeyOVYYELHKKHBUBP-UHFFFAOYSA-N
MW273.22 g/mol
LogP4.39
Rot. Bonds1

About 4-(bromomethyl)-2-methyl-1-benzothiophene-6-thiol

4-(bromomethyl)-2-methyl-1-benzothiophene-6-thiol (PubChem CID 131218246) has the molecular formula C10H9BrS2 and a molecular weight of 273.22 g/mol. Its IUPAC name is 4-(bromomethyl)-2-methyl-1-benzothiophene-6-thiol.

Molecular Properties

Compound Name4-(bromomethyl)-2-methyl-1-benzothiophene-6-thiol
PubChem CID131218246
Molecular FormulaC10H9BrS2
Molecular Weight273.22 g/mol
Exact Mass271.93
IUPAC Name4-(bromomethyl)-2-methyl-1-benzothiophene-6-thiol
SMILESCc1cc2c(CBr)cc(S)cc2s1
InChIInChI=1S/C10H9BrS2/c1-6-2-9-7(5-11)3-8(12)4-10(9)13-6/h2-4,12H,5H2,1H3
InChIKeyOVYYELHKKHBUBP-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-methyl-1-benzothiophene-6-thiol?
The IUPAC name of 4-(bromomethyl)-2-methyl-1-benzothiophene-6-thiol (CID 131218246) is 4-(bromomethyl)-2-methyl-1-benzothiophene-6-thiol.
What is the SMILES notation for 4-(bromomethyl)-2-methyl-1-benzothiophene-6-thiol?
The canonical SMILES for 4-(bromomethyl)-2-methyl-1-benzothiophene-6-thiol is Cc1cc2c(CBr)cc(S)cc2s1.
What is the InChIKey of 4-(bromomethyl)-2-methyl-1-benzothiophene-6-thiol?
The InChIKey is OVYYELHKKHBUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrS2/c1-6-2-9-7(5-11)3-8(12)4-10(9)13-6/h2-4,12H,5H2,1H3.
What are the key properties of 4-(bromomethyl)-2-methyl-1-benzothiophene-6-thiol?
4-(bromomethyl)-2-methyl-1-benzothiophene-6-thiol has a molecular weight of 273.22 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-methyl-1-benzothiophene-6-thiol is sourced from PubChem (CID 131218246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).