6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol

C9H6BrFS2 — CID 130805879

IUPAC6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol
SMILESFc1cc(CBr)c(S)c2sccc12
InChIInChI=1S/C9H6BrFS2/c10-4-5-3-7(11)6-1-2-13-9(6)8(5)12/h1-3,12H,4H2
InChIKeyDIADLMNUMKMIGU-UHFFFAOYSA-N
MW277.18 g/mol
LogP4.22
Rot. Bonds1

About 6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol

6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol (PubChem CID 130805879) has the molecular formula C9H6BrFS2 and a molecular weight of 277.18 g/mol. Its IUPAC name is 6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol
PubChem CID130805879
Molecular FormulaC9H6BrFS2
Molecular Weight277.18 g/mol
Exact Mass275.91
IUPAC Name6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol
SMILESFc1cc(CBr)c(S)c2sccc12
InChIInChI=1S/C9H6BrFS2/c10-4-5-3-7(11)6-1-2-13-9(6)8(5)12/h1-3,12H,4H2
InChIKeyDIADLMNUMKMIGU-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 54.22
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

7-bromo-4-fluoro-1-benzothiophene-6-thiol
CID 131001207
5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol
CID 130956690
4-(bromomethyl)-6-sulfanyl-1-benzothiophen-7-ol
CID 130792426
4-(bromomethyl)-7-fluoro-6-methylsulfanyl-1-benzothiophene
CID 130884289
6-bromo-5-(bromomethyl)-1-benzothiophene-7-thiol
CID 131146093
2-(4-fluoro-7-methyl-1-benzothiophen-6-yl)acetonitrile
CID 130878445
4-(bromomethyl)-6,7-diiodo-1-benzothiophene
CID 131169476
(6,7-difluoro-1-benzothiophen-4-yl)methanol
CID 130877241
7-(chloromethyl)-4,5-difluoro-1-benzothiophene
CID 130786097
7-bromo-4-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130969703
6-(bromomethyl)-4-(hydroxymethyl)-1-benzothiophen-7-ol
CID 131053577
4-ethyl-6-methyl-1-benzothiophene-7-thiol
CID 131196353

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol?
The IUPAC name of 6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol (CID 130805879) is 6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol.
What is the SMILES notation for 6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol?
The canonical SMILES for 6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol is Fc1cc(CBr)c(S)c2sccc12.
What is the InChIKey of 6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol?
The InChIKey is DIADLMNUMKMIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFS2/c10-4-5-3-7(11)6-1-2-13-9(6)8(5)12/h1-3,12H,4H2.
What are the key properties of 6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol?
6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol has a molecular weight of 277.18 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol is sourced from PubChem (CID 130805879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).