7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol

C9H6Br2S2 — CID 130969279

IUPAC7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol
SMILESSc1ccc2c(CBr)csc2c1Br
InChIInChI=1S/C9H6Br2S2/c10-3-5-4-13-9-6(5)1-2-7(12)8(9)11/h1-2,4,12H,3H2
InChIKeyITEXVTQLHHHUBJ-UHFFFAOYSA-N
MW338.09 g/mol
LogP4.85
Rot. Bonds1

About 7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol

7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol (PubChem CID 130969279) has the molecular formula C9H6Br2S2 and a molecular weight of 338.09 g/mol. Its IUPAC name is 7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol.

Molecular Properties

Compound Name7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol
PubChem CID130969279
Molecular FormulaC9H6Br2S2
Molecular Weight338.09 g/mol
Exact Mass335.83
IUPAC Name7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol
SMILESSc1ccc2c(CBr)csc2c1Br
InChIInChI=1S/C9H6Br2S2/c10-3-5-4-13-9-6(5)1-2-7(12)8(9)11/h1-2,4,12H,3H2
InChIKeyITEXVTQLHHHUBJ-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.09
LogP ≤ 54.85
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

3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene
CID 131053455
3-bromo-7-(chloromethyl)-1-benzothiophene-6-thiol
CID 131030892
2-(7-bromo-3-sulfanyl-1-benzothiophen-6-yl)acetonitrile
CID 130969968
3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol
CID 131146004
3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol
CID 130941754
7-bromo-3-(bromomethyl)-5-ethyl-1-benzothiophene
CID 130870265
2-bromo-4-(bromomethyl)-1-benzothiophene-7-thiol
CID 130865290
(7-bromo-1-benzothiophen-3-yl)methanol
CID 81142228
4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol
CID 130792426
3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol
CID 130987984
3-bromo-7-(bromomethyl)-1-benzothiophen-6-ol
CID 131060149
6-bromo-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130855212

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol?
The IUPAC name of 7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol (CID 130969279) is 7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol.
What is the SMILES notation for 7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol?
The canonical SMILES for 7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol is Sc1ccc2c(CBr)csc2c1Br.
What is the InChIKey of 7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol?
The InChIKey is ITEXVTQLHHHUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2S2/c10-3-5-4-13-9-6(5)1-2-7(12)8(9)11/h1-2,4,12H,3H2.
What are the key properties of 7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol?
7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol has a molecular weight of 338.09 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol is sourced from PubChem (CID 130969279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).