4-(bromomethyl)-7-methyl-1-benzothiophene-2-thiol

C10H9BrS2 — CID 131075798

IUPAC4-(bromomethyl)-7-methyl-1-benzothiophene-2-thiol
SMILESCc1ccc(CBr)c2cc(S)sc12
InChIInChI=1S/C10H9BrS2/c1-6-2-3-7(5-11)8-4-9(12)13-10(6)8/h2-4,12H,5H2,1H3
InChIKeyWVXLILXDEWNYAC-UHFFFAOYSA-N
MW273.22 g/mol
LogP4.39
Rot. Bonds1

About 4-(bromomethyl)-7-methyl-1-benzothiophene-2-thiol

4-(bromomethyl)-7-methyl-1-benzothiophene-2-thiol (PubChem CID 131075798) has the molecular formula C10H9BrS2 and a molecular weight of 273.22 g/mol. Its IUPAC name is 4-(bromomethyl)-7-methyl-1-benzothiophene-2-thiol.

Molecular Properties

Compound Name4-(bromomethyl)-7-methyl-1-benzothiophene-2-thiol
PubChem CID131075798
Molecular FormulaC10H9BrS2
Molecular Weight273.22 g/mol
Exact Mass271.93
IUPAC Name4-(bromomethyl)-7-methyl-1-benzothiophene-2-thiol
SMILESCc1ccc(CBr)c2cc(S)sc12
InChIInChI=1S/C10H9BrS2/c1-6-2-3-7(5-11)8-4-9(12)13-10(6)8/h2-4,12H,5H2,1H3
InChIKeyWVXLILXDEWNYAC-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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Related Compounds

4-bromo-7-(bromomethyl)-1-benzothiophene-2-thiol
CID 131030773
2-bromo-4-(bromomethyl)-1-benzothiophene-7-thiol
CID 130865290
2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine
CID 131075929
4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene
CID 131096710
2-(7-iodo-2-sulfanyl-1-benzothiophen-4-yl)acetonitrile
CID 130987100
[7-(bromomethyl)-2-methyl-1-benzothiophen-4-yl]methanol
CID 130803856
7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol
CID 131034069
4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene
CID 130956704
7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol
CID 130969657
7-(bromomethyl)-4-iodo-2-methoxy-1-benzothiophene
CID 130839733
1,4-bis(bromomethyl)-2,3-dimethoxybenzene
CID 15760230
3-bromo-1-(bromomethyl)-2,4,5-trimethylbenzene
CID 139922240

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-7-methyl-1-benzothiophene-2-thiol?
The IUPAC name of 4-(bromomethyl)-7-methyl-1-benzothiophene-2-thiol (CID 131075798) is 4-(bromomethyl)-7-methyl-1-benzothiophene-2-thiol.
What is the SMILES notation for 4-(bromomethyl)-7-methyl-1-benzothiophene-2-thiol?
The canonical SMILES for 4-(bromomethyl)-7-methyl-1-benzothiophene-2-thiol is Cc1ccc(CBr)c2cc(S)sc12.
What is the InChIKey of 4-(bromomethyl)-7-methyl-1-benzothiophene-2-thiol?
The InChIKey is WVXLILXDEWNYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrS2/c1-6-2-3-7(5-11)8-4-9(12)13-10(6)8/h2-4,12H,5H2,1H3.
What are the key properties of 4-(bromomethyl)-7-methyl-1-benzothiophene-2-thiol?
4-(bromomethyl)-7-methyl-1-benzothiophene-2-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)-7-methyl-1-benzothiophene-2-thiol is sourced from PubChem (CID 131075798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).