4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol

C10H9BrOS2 — CID 130839251

IUPAC4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol
SMILESCOc1ccc2scc(S)c2c1CBr
InChIInChI=1S/C10H9BrOS2/c1-12-7-2-3-9-10(6(7)4-11)8(13)5-14-9/h2-3,5,13H,4H2,1H3
InChIKeyYSOCWZQLKIXPFM-UHFFFAOYSA-N
MW289.22 g/mol
LogP4.09
Rot. Bonds2

About 4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol

4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol (PubChem CID 130839251) has the molecular formula C10H9BrOS2 and a molecular weight of 289.22 g/mol. Its IUPAC name is 4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol
PubChem CID130839251
Molecular FormulaC10H9BrOS2
Molecular Weight289.22 g/mol
Exact Mass287.93
IUPAC Name4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol
SMILESCOc1ccc2scc(S)c2c1CBr
InChIInChI=1S/C10H9BrOS2/c1-12-7-2-3-9-10(6(7)4-11)8(13)5-14-9/h2-3,5,13H,4H2,1H3
InChIKeyYSOCWZQLKIXPFM-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 54.09
H-Bond Donors ≤ 51
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

4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol
CID 130827061
3-bromo-5-methoxy-1-benzothiophen-4-ol
CID 131034350
1-bromo-2,3-bis(bromomethyl)-4-methoxybenzene
CID 11740051
5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 131150715
5-chloro-4-ethyl-3-methoxy-1-benzothiophene
CID 131096691
5-(bromomethyl)-7-methoxy-1-benzothiophene-3-thiol
CID 130870300
4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde
CID 130793746
4-bromo-5-fluoro-1-benzothiophene-3-thiol
CID 130914607
3-bromo-4-(bromomethyl)-5-iodo-1-benzothiophene
CID 130821086
3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile
CID 131197251
2-(bromomethyl)-1,5-difluoro-3-methoxybenzene
CID 130786949
1,2-bis(bromomethyl)-3,4-dimethoxybenzene
CID 154091401

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol?
The IUPAC name of 4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol (CID 130839251) is 4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol.
What is the SMILES notation for 4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol?
The canonical SMILES for 4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol is COc1ccc2scc(S)c2c1CBr.
What is the InChIKey of 4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol?
The InChIKey is YSOCWZQLKIXPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrOS2/c1-12-7-2-3-9-10(6(7)4-11)8(13)5-14-9/h2-3,5,13H,4H2,1H3.
What are the key properties of 4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol?
4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol has a molecular weight of 289.22 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-methoxy-1-benzothiophene-3-thiol is sourced from PubChem (CID 130839251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).