2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene

C10H8Br2S2 — CID 131076295

IUPAC2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene
SMILESCSc1cc(CBr)cc2sc(Br)cc12
InChIInChI=1S/C10H8Br2S2/c1-13-8-2-6(5-11)3-9-7(8)4-10(12)14-9/h2-4H,5H2,1H3
InChIKeyFDIZMLGSLFIDMI-UHFFFAOYSA-N
MW352.12 g/mol
LogP5.28
Rot. Bonds2

About 2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene

2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene (PubChem CID 131076295) has the molecular formula C10H8Br2S2 and a molecular weight of 352.12 g/mol. Its IUPAC name is 2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene
PubChem CID131076295
Molecular FormulaC10H8Br2S2
Molecular Weight352.12 g/mol
Exact Mass349.84
IUPAC Name2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene
SMILESCSc1cc(CBr)cc2sc(Br)cc12
InChIInChI=1S/C10H8Br2S2/c1-13-8-2-6(5-11)3-9-7(8)4-10(12)14-9/h2-4H,5H2,1H3
InChIKeyFDIZMLGSLFIDMI-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.12
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene
CID 131097083
2,4-dibromo-6-methylsulfanyl-1-benzothiophene
CID 131191577
6-(bromomethyl)-3-fluoro-2-methylsulfanyl-1-benzothiophene
CID 130870517
6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene
CID 130884787
2,5-dibromo-3-methylsulfanylthiophene
CID 13415222
5-(bromomethyl)-2-chloro-7-methylsulfanyl-1-benzothiophene
CID 131138077
2-bromo-5-(chloromethyl)-7-methylsulfanyl-1-benzothiophene
CID 130985155
2-iodo-6-methyl-4-methylsulfanyl-1-benzothiophene
CID 131002405
6-(bromomethyl)-2-ethyl-1-benzothiophen-4-ol
CID 130941761
6-chloro-2-methyl-4-methylsulfanyl-1-benzothiophene
CID 130901229
2-methyl-4-methylsulfanyl-1-benzothiophen-6-amine
CID 130816730
(6-amino-4-methylsulfanyl-1-benzothiophen-2-yl)methanol
CID 130870472

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene?
The IUPAC name of 2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene (CID 131076295) is 2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene is CSc1cc(CBr)cc2sc(Br)cc12.
What is the InChIKey of 2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene?
The InChIKey is FDIZMLGSLFIDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2S2/c1-13-8-2-6(5-11)3-9-7(8)4-10(12)14-9/h2-4H,5H2,1H3.
What are the key properties of 2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene?
2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene has a molecular weight of 352.12 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(bromomethyl)-4-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 131076295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).