3-bromo-7-(bromomethyl)-5-methylsulfanyl-1-benzothiophene

C10H8Br2S2 — CID 131146097

IUPAC3-bromo-7-(bromomethyl)-5-methylsulfanyl-1-benzothiophene
SMILESCSc1cc(CBr)c2scc(Br)c2c1
InChIInChI=1S/C10H8Br2S2/c1-13-7-2-6(4-11)10-8(3-7)9(12)5-14-10/h2-3,5H,4H2,1H3
InChIKeyCNOFZCHURVUOFE-UHFFFAOYSA-N
MW352.12 g/mol
LogP5.28
Rot. Bonds2

About 3-bromo-7-(bromomethyl)-5-methylsulfanyl-1-benzothiophene

3-bromo-7-(bromomethyl)-5-methylsulfanyl-1-benzothiophene (PubChem CID 131146097) has the molecular formula C10H8Br2S2 and a molecular weight of 352.12 g/mol. Its IUPAC name is 3-bromo-7-(bromomethyl)-5-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-7-(bromomethyl)-5-methylsulfanyl-1-benzothiophene
PubChem CID131146097
Molecular FormulaC10H8Br2S2
Molecular Weight352.12 g/mol
Exact Mass349.84
IUPAC Name3-bromo-7-(bromomethyl)-5-methylsulfanyl-1-benzothiophene
SMILESCSc1cc(CBr)c2scc(Br)c2c1
InChIInChI=1S/C10H8Br2S2/c1-13-7-2-6(4-11)10-8(3-7)9(12)5-14-10/h2-3,5H,4H2,1H3
InChIKeyCNOFZCHURVUOFE-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

3-(bromomethyl)-7-chloro-5-methylsulfanyl-1-benzothiophene
CID 131080277
3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol
CID 130987984
(5-methylsulfanyl-3-sulfanyl-1-benzothiophen-7-yl)methanol
CID 131123423
7-bromo-3-(bromomethyl)-5-ethyl-1-benzothiophene
CID 130870265
2-(3-bromo-5-fluoro-1-benzothiophen-7-yl)acetonitrile
CID 130803640
7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol
CID 130913414
7-(bromomethyl)-5-fluoro-1-benzothiophene-3-carbaldehyde
CID 131098475
3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene
CID 130840021
[2-bromo-4-(4-methylsulfanylthiophen-2-yl)phenyl]methanol
CID 174580782
2-(bromomethyl)-1-methoxy-4-methylsulfanylbenzene
CID 142016625
7-(bromomethyl)-3-methyl-1-benzothiophene
CID 14780499
4-bromo-2-(bromomethyl)-7-methylsulfanyl-1-benzothiophene
CID 130971896

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(bromomethyl)-5-methylsulfanyl-1-benzothiophene?
The IUPAC name of 3-bromo-7-(bromomethyl)-5-methylsulfanyl-1-benzothiophene (CID 131146097) is 3-bromo-7-(bromomethyl)-5-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 3-bromo-7-(bromomethyl)-5-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 3-bromo-7-(bromomethyl)-5-methylsulfanyl-1-benzothiophene is CSc1cc(CBr)c2scc(Br)c2c1.
What is the InChIKey of 3-bromo-7-(bromomethyl)-5-methylsulfanyl-1-benzothiophene?
The InChIKey is CNOFZCHURVUOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2S2/c1-13-7-2-6(4-11)10-8(3-7)9(12)5-14-10/h2-3,5H,4H2,1H3.
What are the key properties of 3-bromo-7-(bromomethyl)-5-methylsulfanyl-1-benzothiophene?
3-bromo-7-(bromomethyl)-5-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 3-bromo-7-(bromomethyl)-5-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 131146097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).