6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol

C11H11BrS2 — CID 131033947

IUPAC6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol
SMILESCCc1cc2c(S)csc2cc1CBr
InChIInChI=1S/C11H11BrS2/c1-2-7-3-9-10(13)6-14-11(9)4-8(7)5-12/h3-4,6,13H,2,5H2,1H3
InChIKeyBSIDLHGTZHITFI-UHFFFAOYSA-N
MW287.25 g/mol
LogP4.65
Rot. Bonds2

About 6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol

6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol (PubChem CID 131033947) has the molecular formula C11H11BrS2 and a molecular weight of 287.25 g/mol. Its IUPAC name is 6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol
PubChem CID131033947
Molecular FormulaC11H11BrS2
Molecular Weight287.25 g/mol
Exact Mass285.95
IUPAC Name6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol
SMILESCCc1cc2c(S)csc2cc1CBr
InChIInChI=1S/C11H11BrS2/c1-2-7-3-9-10(13)6-14-11(9)4-8(7)5-12/h3-4,6,13H,2,5H2,1H3
InChIKeyBSIDLHGTZHITFI-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 54.65
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

5-(bromomethyl)-3-chloro-6-ethyl-1-benzothiophene
CID 130840069
(5-ethyl-3-iodo-1-benzothiophen-6-yl)methanol
CID 130816909
4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131053440
5-(bromomethyl)-6-methyl-1-benzothiophen-3-amine
CID 130883990
6-methyl-3-sulfanyl-1-benzothiophen-5-ol
CID 130821459
5-(bromomethyl)-1-benzothiophene-3,6-diol
CID 131191603
3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene
CID 131098238
5-methyl-1-benzothiophene-3-thiol
CID 142071872
5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol
CID 130870300
3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile
CID 131215378
5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene
CID 130941891
6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene
CID 130786017

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol?
The IUPAC name of 6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol (CID 131033947) is 6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol.
What is the SMILES notation for 6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol?
The canonical SMILES for 6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol is CCc1cc2c(S)csc2cc1CBr.
What is the InChIKey of 6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol?
The InChIKey is BSIDLHGTZHITFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrS2/c1-2-7-3-9-10(13)6-14-11(9)4-8(7)5-12/h3-4,6,13H,2,5H2,1H3.
What are the key properties of 6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol?
6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol has a molecular weight of 287.25 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-5-ethyl-1-benzothiophene-3-thiol is sourced from PubChem (CID 131033947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).