3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol

C9H8BrNS2 — CID 130941754

IUPAC3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol
SMILESNc1csc2c(CBr)ccc(S)c12
InChIInChI=1S/C9H8BrNS2/c10-3-5-1-2-7(12)8-6(11)4-13-9(5)8/h1-2,4,12H,3,11H2
InChIKeyXBAODNXMHGWFEN-UHFFFAOYSA-N
MW274.21 g/mol
LogP3.67
Rot. Bonds1

About 3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol

3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol (PubChem CID 130941754) has the molecular formula C9H8BrNS2 and a molecular weight of 274.21 g/mol. Its IUPAC name is 3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol.

Molecular Properties

Compound Name3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol
PubChem CID130941754
Molecular FormulaC9H8BrNS2
Molecular Weight274.21 g/mol
Exact Mass272.93
IUPAC Name3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol
SMILESNc1csc2c(CBr)ccc(S)c12
InChIInChI=1S/C9H8BrNS2/c10-3-5-1-2-7(12)8-6(11)4-13-9(5)8/h1-2,4,12H,3,11H2
InChIKeyXBAODNXMHGWFEN-UHFFFAOYSA-N
XLogP3.67
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-amino-7-iodo-1-benzothiophene-4-thiol
CID 130821055
3-amino-4-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130821191
7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol
CID 130969279
3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol
CID 131146004
3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine
CID 91881962
(7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol
CID 130955601
2-(3-amino-4-methyl-1-benzothiophen-7-yl)acetonitrile
CID 130855181
2-bromo-4-(bromomethyl)-1-benzothiophene-7-thiol
CID 130865290
3-chloro-7-(chloromethyl)-1-benzothiophen-4-amine
CID 130969549
3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde
CID 131098333
3-amino-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130839642
3-amino-6-fluoro-1-benzothiophene-4-thiol
CID 130816478

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol?
The IUPAC name of 3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol (CID 130941754) is 3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol.
What is the SMILES notation for 3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol?
The canonical SMILES for 3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol is Nc1csc2c(CBr)ccc(S)c12.
What is the InChIKey of 3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol?
The InChIKey is XBAODNXMHGWFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS2/c10-3-5-1-2-7(12)8-6(11)4-13-9(5)8/h1-2,4,12H,3,11H2.
What are the key properties of 3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol?
3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol has a molecular weight of 274.21 g/mol, XLogP of 3.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-(bromomethyl)-1-benzothiophene-4-thiol is sourced from PubChem (CID 130941754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).